3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile

C98H98N22O4S — CID 161408267

About 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile

3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile (PubChem CID 161408267) has the molecular formula C98H98N22O4S and a molecular weight of 1680.08 g/mol. Its IUPAC name is 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile
• PubChem CID: 161408267
• Molecular Formula: C98H98N22O4S
• Molecular Weight: 1680.08 g/mol
• Exact Mass: 1678.79
• IUPAC Name: 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile
• SMILES: CC1CN(C(=O)C(C(C)C)n2ncc3c2CC2=CCc4nccc-3c42)C1.CCS(=O)(=O)N1CC(CC#N)(n2ncc3c2CC2=CCc4nccc-3c42)C1.Cc1cnc2c3c1-c1cnn(C(CC#N)C4CCCC4)c1CC3=CC2.N#CC1CN(C(=O)n2ncc3c2CC2=CCc4nccc-3c42)C1.N#CCC(C1CCCC1)n1ncc2c1CC1=CCc3nccc-2c31
• InChI: InChI=1S/C21H24N4O.C21H22N4.C20H20N4.C19H19N5O2S.C17H13N5O/c1-12(2)20(21(26)24-10-13(3)11-24)25-18-8-14-4-5-17-19(14)15(6-7-22-17)16(18)9-23-25;1-13-11-23-17-7-6-15-10-19-16(20(13)21(15)17)12-24-25(19)18(8-9-22)14-4-2-3-5-14;21-9-7-18(13-3-1-2-4-13)24-19-11-14-5-6-17-20(14)15(8-10-22-17)16(19)12-23-24;1-2-27(25,26)23-11-19(12-23,6-7-20)24-17-9-13-3-4-16-18(13)14(5-8-21-16)15(17)10-22-24;18-6-10-8-21(9-10)17(23)22-15-5-11-1-2-14-16(11)12(3-4-19-14)13(15)7-20-22/h4,6-7,9,12-13,20H,5,8,10-11H2,1-3H3;6,11-12,14,18H,2-5,7-8,10H2,1H3;5,8,10,12-13,18H,1-4,6-7,11H2;3,5,8,10H,2,4,6,9,11-12H2,1H3;1,3-4,7,10H,2,5,8-9H2
• InChIKey: VVDDNXAQCHIZOK-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 326.71 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.08
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile?

The IUPAC name of 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile (CID 161408267) is 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile.

What is the SMILES notation for 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile?

The canonical SMILES for 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile is CC1CN(C(=O)C(C(C)C)n2ncc3c2CC2=CCc4nccc-3c42)C1.CCS(=O)(=O)N1CC(CC#N)(n2ncc3c2CC2=CCc4nccc-3c42)C1.Cc1cnc2c3c1-c1cnn(C(CC#N)C4CCCC4)c1CC3=CC2.N#CC1CN(C(=O)n2ncc3c2CC2=CCc4nccc-3c42)C1.N#CCC(C1CCCC1)n1ncc2c1CC1=CCc3nccc-2c31.

What is the InChIKey of 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile?

The InChIKey is VVDDNXAQCHIZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.C21H22N4.C20H20N4.C19H19N5O2S.C17H13N5O/c1-12(2)20(21(26)24-10-13(3)11-24)25-18-8-14-4-5-17-19(14)15(6-7-22-17)16(18)9-23-25;1-13-11-23-17-7-6-15-10-19-16(20(13)21(15)17)12-24-25(19)18(8-9-22)14-4-2-3-5-14;21-9-7-18(13-3-1-2-4-13)24-19-11-14-5-6-17-20(14)15(8-10-22-17)16(19)12-23-24;1-2-27(25,26)23-11-19(12-23,6-7-20)24-17-9-13-3-4-16-18(13)14(5-8-21-16)15(17)10-22-24;18-6-10-8-21(9-10)17(23)22-15-5-11-1-2-14-16(11)12(3-4-19-14)13(15)7-20-22/h4,6-7,9,12-13,20H,5,8,10-11H2,1-3H3;6,11-12,14,18H,2-5,7-8,10H2,1H3;5,8,10,12-13,18H,1-4,6-7,11H2;3,5,8,10H,2,4,6,9,11-12H2,1H3;1,3-4,7,10H,2,5,8-9H2.

What are the key properties of 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile?

3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile has a molecular weight of 1680.08 g/mol, XLogP of 15.18, 13 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-3-(14-methyl-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butan-1-one;1-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile is sourced from PubChem (CID 161408267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).