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

C30H42N2O — CID 25053424

IUPACN-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)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C30H42N2O/c1-20-25-12-13-27-24-11-10-22-18-23(32(4)28(33)21-8-6-5-7-9-21)14-16-29(22,2)26(24)15-17-30(25,27)19-31(20)3/h5-10,20,23-27H,11-19H2,1-4H3/t20-,23-,24+,25+,26-,27-,29-,30-/m0/s1
InChIKeyTTZKMXJRVUDQEX-HKUZGXNYSA-N
MW446.68 g/mol
LogP6.02
Rot. Bonds2

About 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

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 25053424) has the molecular formula C30H42N2O and a molecular weight of 446.68 g/mol. Its IUPAC name is 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 NameN-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 CID25053424
Molecular FormulaC30H42N2O
Molecular Weight446.68 g/mol
Exact Mass446.33
IUPAC NameN-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)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C30H42N2O/c1-20-25-12-13-27-24-11-10-22-18-23(32(4)28(33)21-8-6-5-7-9-21)14-16-29(22,2)26(24)15-17-30(25,27)19-31(20)3/h5-10,20,23-27H,11-19H2,1-4H3/t20-,23-,24+,25+,26-,27-,29-,30-/m0/s1
InChIKeyTTZKMXJRVUDQEX-HKUZGXNYSA-N
XLogP6.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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 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 25053424) is 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 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 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)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C.
What is the InChIKey of 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 TTZKMXJRVUDQEX-HKUZGXNYSA-N. The full InChI is InChI=1S/C30H42N2O/c1-20-25-12-13-27-24-11-10-22-18-23(32(4)28(33)21-8-6-5-7-9-21)14-16-29(22,2)26(24)15-17-30(25,27)19-31(20)3/h5-10,20,23-27H,11-19H2,1-4H3/t20-,23-,24+,25+,26-,27-,29-,30-/m0/s1.
What are the key properties of 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?
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 446.68 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 25053424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).