3-cyclopentyl-3-(14-methyl-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile

C56H52N16O4 — CID 158712761

About 3-cyclopentyl-3-(14-methyl-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile (PubChem CID 158712761) has the molecular formula C56H52N16O4 and a molecular weight of 1013.14 g/mol. Its IUPAC name is 3-cyclopentyl-3-(14-methyl-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile
• PubChem CID: 158712761
• Molecular Formula: C56H52N16O4
• Molecular Weight: 1013.14 g/mol
• Exact Mass: 1012.44
• IUPAC Name: 3-cyclopentyl-3-(14-methyl-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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)n2nnc3c2C(=O)C2=CCc4nccc-3c42)C1.Cc1cnc2c3c1-c1nnn(C(CC#N)C4CCCC4)c1CC3=CC2.N#CC1CN(C(=O)n2nnc3c2C(=O)C2=CCc4nccc-3c42)C1
• InChI: InChI=1S/C20H21N5O2.C20H21N5.C16H10N6O2/c1-10(2)17(20(27)24-8-11(3)9-24)25-18-16(22-23-25)12-6-7-21-14-5-4-13(15(12)14)19(18)26;1-12-11-22-15-7-6-14-10-17-20(18(12)19(14)15)23-24-25(17)16(8-9-21)13-4-2-3-5-13;17-5-8-6-21(7-8)16(24)22-14-13(19-20-22)9-3-4-18-11-2-1-10(12(9)11)15(14)23/h4,6-7,10-11,17H,5,8-9H2,1-3H3;6,11,13,16H,2-5,7-8,10H2,1H3;1,3-4,8H,2,6-7H2
• InChIKey: IIXYOKAIMUYXDG-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 253.14 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.14
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-(14-methyl-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile (CID 158712761) is 3-cyclopentyl-3-(14-methyl-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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)n2nnc3c2C(=O)C2=CCc4nccc-3c42)C1.Cc1cnc2c3c1-c1nnn(C(CC#N)C4CCCC4)c1CC3=CC2.N#CC1CN(C(=O)n2nnc3c2C(=O)C2=CCc4nccc-3c42)C1.

What is the InChIKey of 3-cyclopentyl-3-(14-methyl-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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 IIXYOKAIMUYXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2.C20H21N5.C16H10N6O2/c1-10(2)17(20(27)24-8-11(3)9-24)25-18-16(22-23-25)12-6-7-21-14-5-4-13(15(12)14)19(18)26;1-12-11-22-15-7-6-14-10-17-20(18(12)19(14)15)23-24-25(17)16(8-9-21)13-4-2-3-5-13;17-5-8-6-21(7-8)16(24)22-14-13(19-20-22)9-3-4-18-11-2-1-10(12(9)11)15(14)23/h4,6-7,10-11,17H,5,8-9H2,1-3H3;6,11,13,16H,2-5,7-8,10H2,1H3;1,3-4,8H,2,6-7H2.

What are the key properties of 3-cyclopentyl-3-(14-methyl-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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 1013.14 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-3-(14-methyl-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-3,4,5,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-3,4,5,12-tetrazatetracyclo[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 158712761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).