2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile

C31H31ClN6O3 — CID 167220909

About 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile

2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile (PubChem CID 167220909) has the molecular formula C31H31ClN6O3 and a molecular weight of 571.08 g/mol. Its IUPAC name is 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile
• PubChem CID: 167220909
• Molecular Formula: C31H31ClN6O3
• Molecular Weight: 571.08 g/mol
• Exact Mass: 570.21
• IUPAC Name: 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile
• SMILES: CC(c1ccc(N2CCCC2=O)cc1)N1C[C@@H](C)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C#N)c1)[C@H](C)C3
• InChI: InChI=1S/C31H31ClN6O3/c1-18-13-27-25(17-36(18)30(40)22-8-11-26(32)23(14-22)15-33)29-31(41)37(16-19(2)38(29)34-27)20(3)21-6-9-24(10-7-21)35-12-4-5-28(35)39/h6-11,14,18-20H,4-5,12-13,16-17H2,1-3H3/t18-,19-,20?/m1/s1
• InChIKey: HTAAOEPRNLDDAC-LEAGNCFPSA-N
• XLogP: 4.90
• TPSA: 102.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.08
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile?

The IUPAC name of 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile (CID 167220909) is 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile.

What is the SMILES notation for 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile?

The canonical SMILES for 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile is CC(c1ccc(N2CCCC2=O)cc1)N1C[C@@H](C)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C#N)c1)[C@H](C)C3.

What is the InChIKey of 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile?

The InChIKey is HTAAOEPRNLDDAC-LEAGNCFPSA-N. The full InChI is InChI=1S/C31H31ClN6O3/c1-18-13-27-25(17-36(18)30(40)22-8-11-26(32)23(14-22)15-33)29-31(41)37(16-19(2)38(29)34-27)20(3)21-6-9-24(10-7-21)35-12-4-5-28(35)39/h6-11,14,18-20H,4-5,12-13,16-17H2,1-3H3/t18-,19-,20?/m1/s1.

What are the key properties of 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile?

2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile has a molecular weight of 571.08 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(6R,11R)-6,11-dimethyl-3-oxo-4-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carbonyl]benzonitrile is sourced from PubChem (CID 167220909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).