4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile

C31H37N7O — CID 71221691

About 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile

4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile (PubChem CID 71221691) has the molecular formula C31H37N7O and a molecular weight of 523.69 g/mol. Its IUPAC name is 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
• PubChem CID: 71221691
• Molecular Formula: C31H37N7O
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.31
• IUPAC Name: 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
• SMILES: CC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C3CCC(C#N)(c4ccccc4)CC3)CC2NC1=O
• InChI: InChI=1S/C31H37N7O/c1-21(2)28-30(39)35-27-19-37(23-12-14-31(20-32,15-13-23)22-8-4-3-5-9-22)16-17-38(27)18-26-33-25-11-7-6-10-24(25)29(34-26)36-28/h3-11,21,23,27-28H,12-19H2,1-2H3,(H,35,39)(H,33,34,36)/t23?,27?,28-,31?/m0/s1
• InChIKey: LSHJHLSRMXZAGW-DVNAARSRSA-N
• XLogP: 4.04
• TPSA: 97.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile?

The IUPAC name of 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile (CID 71221691) is 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile.

What is the SMILES notation for 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile?

The canonical SMILES for 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile is CC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C3CCC(C#N)(c4ccccc4)CC3)CC2NC1=O.

What is the InChIKey of 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile?

The InChIKey is LSHJHLSRMXZAGW-DVNAARSRSA-N. The full InChI is InChI=1S/C31H37N7O/c1-21(2)28-30(39)35-27-19-37(23-12-14-31(20-32,15-13-23)22-8-4-3-5-9-22)16-17-38(27)18-26-33-25-11-7-6-10-24(25)29(34-26)36-28/h3-11,21,23,27-28H,12-19H2,1-2H3,(H,35,39)(H,33,34,36)/t23?,27?,28-,31?/m0/s1.

What are the key properties of 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile?

4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile has a molecular weight of 523.69 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 71221691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).