5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one

C123H128N22O5 — CID 157406136

About 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one

5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one (PubChem CID 157406136) has the molecular formula C123H128N22O5 and a molecular weight of 1994.53 g/mol. Its IUPAC name is 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one.

Molecular Properties

• Compound Name: 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one
• PubChem CID: 157406136
• Molecular Formula: C123H128N22O5
• Molecular Weight: 1994.53 g/mol
• Exact Mass: 1993.04
• IUPAC Name: 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one
• SMILES: C=c1c2c3c(nccc3c3cn(C(C(=O)N4CC(C)C4)C(C)C)nc13)CC=2.CCC(C1CCCC1)n1ncc2c1CC1=CCc3nccc-2c31.CC[C@@H](C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.CC[C@H](C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.N#CCC(C1CCCC1)n1cc2c(n1)CC1=CCc3nccc-2c31.[C-]#[N+]C1CN(C(=O)C(C(C)C)n2ncc3c2C(=O)C2=CCc4nccc-3c42)C1
• InChI: InChI=1S/C22H24N4O.C21H19N5O2.C20H20N4.2C20H21N3O.C20H23N3/c1-12(2)21(22(27)25-9-13(3)10-25)26-11-17-16-7-8-23-18-6-5-15(19(16)18)14(4)20(17)24-26;1-11(2)18(21(28)25-9-12(10-25)22-3)26-19-15(8-24-26)13-6-7-23-16-5-4-14(17(13)16)20(19)27;21-9-7-19(13-3-1-2-4-13)24-12-16-15-8-10-22-17-6-5-14(20(15)17)11-18(16)23-24;2*1-2-17(12-5-3-4-6-12)23-19-15(11-22-23)13-9-10-21-16-8-7-14(18(13)16)20(19)24;1-2-18(13-5-3-4-6-13)23-19-11-14-7-8-17-20(14)15(9-10-21-17)16(19)12-22-23/h5,7-8,11-13,21H,4,6,9-10H2,1-3H3;4,6-8,11-12,18H,5,9-10H2,1-2H3;5,8,10,12-13,19H,1-4,6-7,11H2;2*7,9-12,17H,2-6,8H2,1H3;7,9-10,12-13,18H,2-6,8,11H2,1H3/t;;;2*17-;/m...10./s1
• InChIKey: BNSVHBLFWCRPSB-AOAYPEHJSA-N
• XLogP: 21.53
• TPSA: 304.24 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.53
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one?

The IUPAC name of 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one (CID 157406136) is 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one.

What is the SMILES notation for 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one?

The canonical SMILES for 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one is C=c1c2c3c(nccc3c3cn(C(C(=O)N4CC(C)C4)C(C)C)nc13)CC=2.CCC(C1CCCC1)n1ncc2c1CC1=CCc3nccc-2c31.CC[C@@H](C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.CC[C@H](C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.N#CCC(C1CCCC1)n1cc2c(n1)CC1=CCc3nccc-2c31.[C-]#[N+]C1CN(C(=O)C(C(C)C)n2ncc3c2C(=O)C2=CCc4nccc-3c42)C1.

What is the InChIKey of 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one?

The InChIKey is BNSVHBLFWCRPSB-AOAYPEHJSA-N. The full InChI is InChI=1S/C22H24N4O.C21H19N5O2.C20H20N4.2C20H21N3O.C20H23N3/c1-12(2)21(22(27)25-9-13(3)10-25)26-11-17-16-7-8-23-18-6-5-15(19(16)18)14(4)20(17)24-26;1-11(2)18(21(28)25-9-12(10-25)22-3)26-19-15(8-24-26)13-6-7-23-16-5-4-14(17(13)16)20(19)27;21-9-7-19(13-3-1-2-4-13)24-12-16-15-8-10-22-17-6-5-14(20(15)17)11-18(16)23-24;2*1-2-17(12-5-3-4-6-12)23-19-15(11-22-23)13-9-10-21-16-8-7-14(18(13)16)20(19)24;1-2-18(13-5-3-4-6-13)23-19-11-14-7-8-17-20(14)15(9-10-21-17)16(19)12-22-23/h5,7-8,11-13,21H,4,6,9-10H2,1-3H3;4,6-8,11-12,18H,5,9-10H2,1-2H3;5,8,10,12-13,19H,1-4,6-7,11H2;2*7,9-12,17H,2-6,8H2,1H3;7,9-10,12-13,18H,2-6,8,11H2,1H3/t;;;2*17-;/m...10./s1.

What are the key properties of 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one?

5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one has a molecular weight of 1994.53 g/mol, XLogP of 21.53, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one is sourced from PubChem (CID 157406136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).