4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide

C31H41N3O — CID 25053285

IUPAC4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C31H41N3O/c1-20-26-11-12-28-25-10-9-23-17-24(34(4)29(35)22-7-5-21(18-32)6-8-22)13-15-30(23,2)27(25)14-16-31(26,28)19-33(20)3/h5-9,20,24-28H,10-17,19H2,1-4H3/t20-,24-,25+,26+,27-,28-,30-,31-/m0/s1
InChIKeyBGHMFFCWINSZMO-YTLNYRDXSA-N
MW471.69 g/mol
LogP5.89
Rot. Bonds2

About 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide

4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide (PubChem CID 25053285) has the molecular formula C31H41N3O and a molecular weight of 471.69 g/mol. Its IUPAC name is 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide
PubChem CID25053285
Molecular FormulaC31H41N3O
Molecular Weight471.69 g/mol
Exact Mass471.32
IUPAC Name4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C31H41N3O/c1-20-26-11-12-28-25-10-9-23-17-24(34(4)29(35)22-7-5-21(18-32)6-8-22)13-15-30(23,2)27(25)14-16-31(26,28)19-33(20)3/h5-9,20,24-28H,10-17,19H2,1-4H3/t20-,24-,25+,26+,27-,28-,30-,31-/m0/s1
InChIKeyBGHMFFCWINSZMO-YTLNYRDXSA-N
XLogP5.89
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide?
The IUPAC name of 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide (CID 25053285) is 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide.
What is the SMILES notation for 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide?
The canonical SMILES for 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide is C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C.
What is the InChIKey of 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide?
The InChIKey is BGHMFFCWINSZMO-YTLNYRDXSA-N. The full InChI is InChI=1S/C31H41N3O/c1-20-26-11-12-28-25-10-9-23-17-24(34(4)29(35)22-7-5-21(18-32)6-8-22)13-15-30(23,2)27(25)14-16-31(26,28)19-33(20)3/h5-9,20,24-28H,10-17,19H2,1-4H3/t20-,24-,25+,26+,27-,28-,30-,31-/m0/s1.
What are the key properties of 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide?
4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide has a molecular weight of 471.69 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide is sourced from PubChem (CID 25053285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).