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]acetamide

C25H40N2O — CID 25053423

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]acetamide
SMILESCC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIInChI=1S/C25H40N2O/c1-16-21-8-9-23-20-7-6-18-14-19(27(5)17(2)28)10-12-24(18,3)22(20)11-13-25(21,23)15-26(16)4/h6,16,19-23H,7-15H2,1-5H3/t16-,19-,20+,21+,22-,23-,24-,25-/m0/s1
InChIKeySMOKXAYUYIKLDV-HARDVPCQSA-N
MW384.61 g/mol
LogP4.73
Rot. Bonds1

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]acetamide

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]acetamide (PubChem CID 25053423) has the molecular formula C25H40N2O and a molecular weight of 384.61 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]acetamide.

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]acetamide
PubChem CID25053423
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
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]acetamide
SMILESCC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIInChI=1S/C25H40N2O/c1-16-21-8-9-23-20-7-6-18-14-19(27(5)17(2)28)10-12-24(18,3)22(20)11-13-25(21,23)15-26(16)4/h6,16,19-23H,7-15H2,1-5H3/t16-,19-,20+,21+,22-,23-,24-,25-/m0/s1
InChIKeySMOKXAYUYIKLDV-HARDVPCQSA-N
XLogP4.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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]acetamide?
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]acetamide (CID 25053423) 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]acetamide.
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]acetamide?
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]acetamide is CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1.
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]acetamide?
The InChIKey is SMOKXAYUYIKLDV-HARDVPCQSA-N. The full InChI is InChI=1S/C25H40N2O/c1-16-21-8-9-23-20-7-6-18-14-19(27(5)17(2)28)10-12-24(18,3)22(20)11-13-25(21,23)15-26(16)4/h6,16,19-23H,7-15H2,1-5H3/t16-,19-,20+,21+,22-,23-,24-,25-/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]acetamide?
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]acetamide has a molecular weight of 384.61 g/mol, XLogP of 4.73, 1 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]acetamide is sourced from PubChem (CID 25053423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).