(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C24H27N3O4 — CID 54661291

IUPAC(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO
InChIInChI=1S/C24H27N3O4/c1-15(29)27-20-13-26-19(22(27)21(18(20)14-28)24(31)25(2)3)12-11-17(23(26)30)10-9-16-7-5-4-6-8-16/h4-12,18,20-22,28H,13-14H2,1-3H3/b10-9+/t18-,20-,21+,22+/m1/s1
InChIKeySFMBZXLPYFCTAU-GECRNVAXSA-N
MW421.50 g/mol
LogP1.62
Rot. Bonds4

About (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661291) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54661291
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO
InChIInChI=1S/C24H27N3O4/c1-15(29)27-20-13-26-19(22(27)21(18(20)14-28)24(31)25(2)3)12-11-17(23(26)30)10-9-16-7-5-4-6-8-16/h4-12,18,20-22,28H,13-14H2,1-3H3/b10-9+/t18-,20-,21+,22+/m1/s1
InChIKeySFMBZXLPYFCTAU-GECRNVAXSA-N
XLogP1.62
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661291) is (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO.
What is the InChIKey of (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is SFMBZXLPYFCTAU-GECRNVAXSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(29)27-20-13-26-19(22(27)21(18(20)14-28)24(31)25(2)3)12-11-17(23(26)30)10-9-16-7-5-4-6-8-16/h4-12,18,20-22,28H,13-14H2,1-3H3/b10-9+/t18-,20-,21+,22+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-5-[(E)-2-phenylethenyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).