4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile

C28H35N3O — CID 42624912

IUPAC4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile
SMILESC[C@H]1[C@H]2C(=NN1c1ccc(C#N)cc1)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C28H35N3O/c1-17-26-25(30-31(17)20-7-4-18(16-29)5-8-20)15-24-22-9-6-19-14-21(32)10-12-27(19,2)23(22)11-13-28(24,26)3/h4-8,17,21-24,26,32H,9-15H2,1-3H3/t17-,21-,22+,23-,24-,26-,27-,28-/m0/s1
InChIKeyODHNSHCXGIOOHU-XVWKLZLZSA-N
MW429.61 g/mol
LogP5.67
Rot. Bonds1

About 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile

4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile (PubChem CID 42624912) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile
PubChem CID42624912
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile
SMILESC[C@H]1[C@H]2C(=NN1c1ccc(C#N)cc1)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C28H35N3O/c1-17-26-25(30-31(17)20-7-4-18(16-29)5-8-20)15-24-22-9-6-19-14-21(32)10-12-27(19,2)23(22)11-13-28(24,26)3/h4-8,17,21-24,26,32H,9-15H2,1-3H3/t17-,21-,22+,23-,24-,26-,27-,28-/m0/s1
InChIKeyODHNSHCXGIOOHU-XVWKLZLZSA-N
XLogP5.67
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile?
The IUPAC name of 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile (CID 42624912) is 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile?
The canonical SMILES for 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile is C[C@H]1[C@H]2C(=NN1c1ccc(C#N)cc1)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C.
What is the InChIKey of 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile?
The InChIKey is ODHNSHCXGIOOHU-XVWKLZLZSA-N. The full InChI is InChI=1S/C28H35N3O/c1-17-26-25(30-31(17)20-7-4-18(16-29)5-8-20)15-24-22-9-6-19-14-21(32)10-12-27(19,2)23(22)11-13-28(24,26)3/h4-8,17,21-24,26,32H,9-15H2,1-3H3/t17-,21-,22+,23-,24-,26-,27-,28-/m0/s1.
What are the key properties of 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile?
4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile has a molecular weight of 429.61 g/mol, XLogP of 5.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,7S,8S,9S,12S,13R,16S)-16-hydroxy-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-6-yl]benzonitrile is sourced from PubChem (CID 42624912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).