4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile

C32H39N7O — CID 143397767

IUPAC4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C3CCC(C#N)(c4ccccc4)CC3)CC2CNC1=O
InChIInChI=1S/C32H39N7O/c1-22(2)29-31(40)34-18-25-19-38(24-12-14-32(21-33,15-13-24)23-8-4-3-5-9-23)16-17-39(25)20-28-35-27-11-7-6-10-26(27)30(36-28)37-29/h3-11,22,24-25,29H,12-20H2,1-2H3,(H,34,40)(H,35,36,37)/t24?,25?,29-,32?/m0/s1
InChIKeyQKCMFGWMUAUMMF-RKKUVOGNSA-N
MW537.71 g/mol
LogP4.09
Rot. Bonds3

About 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile

4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile (PubChem CID 143397767) has the molecular formula C32H39N7O and a molecular weight of 537.71 g/mol. Its IUPAC name is 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
PubChem CID143397767
Molecular FormulaC32H39N7O
Molecular Weight537.71 g/mol
Exact Mass537.32
IUPAC Name4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
SMILESCC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C3CCC(C#N)(c4ccccc4)CC3)CC2CNC1=O
InChIInChI=1S/C32H39N7O/c1-22(2)29-31(40)34-18-25-19-38(24-12-14-32(21-33,15-13-24)23-8-4-3-5-9-23)16-17-39(25)20-28-35-27-11-7-6-10-26(27)30(36-28)37-29/h3-11,22,24-25,29H,12-20H2,1-2H3,(H,34,40)(H,35,36,37)/t24?,25?,29-,32?/m0/s1
InChIKeyQKCMFGWMUAUMMF-RKKUVOGNSA-N
XLogP4.09
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile (CID 143397767) is 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile is CC(C)[C@@H]1Nc2nc(nc3ccccc23)CN2CCN(C3CCC(C#N)(c4ccccc4)CC3)CC2CNC1=O.
What is the InChIKey of 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile?
The InChIKey is QKCMFGWMUAUMMF-RKKUVOGNSA-N. The full InChI is InChI=1S/C32H39N7O/c1-22(2)29-31(40)34-18-25-19-38(24-12-14-32(21-33,15-13-24)23-8-4-3-5-9-23)16-17-39(25)20-28-35-27-11-7-6-10-26(27)30(36-28)37-29/h3-11,22,24-25,29H,12-20H2,1-2H3,(H,34,40)(H,35,36,37)/t24?,25?,29-,32?/m0/s1.
What are the key properties of 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile?
4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile has a molecular weight of 537.71 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 143397767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).