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

C30H41ClN2O — CID 11540263

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

4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,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 11540263) has the molecular formula C30H41ClN2O and a molecular weight of 481.12 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,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 Name: 4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,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: 11540263
• Molecular Formula: C30H41ClN2O
• Molecular Weight: 481.12 g/mol
• Exact Mass: 480.29
• IUPAC Name: 4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide
• SMILES: C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(Cl)cc6)CC[C@]5(C)C4CC[C@]23CN1C
• InChI: InChI=1S/C30H41ClN2O/c1-19-25-11-12-27-24-10-7-21-17-23(33(4)28(34)20-5-8-22(31)9-6-20)13-15-29(21,2)26(24)14-16-30(25,27)18-32(19)3/h5-9,19,23-27H,10-18H2,1-4H3/t19-,23-,24+,25+,26?,27-,29-,30-/m0/s1
• InChIKey: BLVMKDCHJMDGMY-AFYWFYEPSA-N
• XLogP: 6.67
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.12
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,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-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide (CID 11540263) is 4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,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-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,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-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,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(Cl)cc6)CC[C@]5(C)C4CC[C@]23CN1C.

What is the InChIKey of 4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,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 BLVMKDCHJMDGMY-AFYWFYEPSA-N. The full InChI is InChI=1S/C30H41ClN2O/c1-19-25-11-12-27-24-10-7-21-17-23(33(4)28(34)20-5-8-22(31)9-6-20)13-15-29(21,2)26(24)14-16-30(25,27)18-32(19)3/h5-9,19,23-27H,10-18H2,1-4H3/t19-,23-,24+,25+,26?,27-,29-,30-/m0/s1.

What are the key properties of 4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide?

4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,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 481.12 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,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 11540263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).