(1S,9R,10R,11R)-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 54661292

IUPAC(1S,9R,10R,11R)-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]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C
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+/m0/s1
InChIKeySFMBZXLPYFCTAU-RMDVGAJOSA-N
MW421.50 g/mol
LogP1.62
Rot. Bonds4

About (1S,9R,10R,11R)-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

(1S,9R,10R,11R)-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 54661292) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1S,9R,10R,11R)-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(1S,9R,10R,11R)-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 CID54661292
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(1S,9R,10R,11R)-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]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C
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+/m0/s1
InChIKeySFMBZXLPYFCTAU-RMDVGAJOSA-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 (1S,9R,10R,11R)-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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-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 (1S,9R,10R,11R)-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 54661292) is (1S,9R,10R,11R)-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 (1S,9R,10R,11R)-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 (1S,9R,10R,11R)-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]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C.
What is the InChIKey of (1S,9R,10R,11R)-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-RMDVGAJOSA-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+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-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?
(1S,9R,10R,11R)-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 (1S,9R,10R,11R)-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 54661292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).