(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C24H27N3O4 — CID 54663441

IUPAC(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccccc3)[C@H]2N1C(=O)CC
InChIInChI=1S/C24H27N3O4/c1-3-8-15-11-12-18-22-21(23(30)25-16-9-6-5-7-10-16)17(14-28)19(13-26(18)24(15)31)27(22)20(29)4-2/h3,5-12,17,19,21-22,28H,4,13-14H2,1-2H3,(H,25,30)/b8-3+/t17-,19-,21+,22+/m1/s1
InChIKeyVFCIBLMUINTQLA-QOWVTAGUSA-N
MW421.50 g/mol
LogP2.42
Rot. Bonds5

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

(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663441) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54663441
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccccc3)[C@H]2N1C(=O)CC
InChIInChI=1S/C24H27N3O4/c1-3-8-15-11-12-18-22-21(23(30)25-16-9-6-5-7-10-16)17(14-28)19(13-26(18)24(15)31)27(22)20(29)4-2/h3,5-12,17,19,21-22,28H,4,13-14H2,1-2H3,(H,25,30)/b8-3+/t17-,19-,21+,22+/m1/s1
InChIKeyVFCIBLMUINTQLA-QOWVTAGUSA-N
XLogP2.42
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661539
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664366
(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663508
(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661726
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662720
(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664379
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661219
(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663262
(1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663390
(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661131
(1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661128
(1S,9R,10R,11R)-12-acetyl-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-12-acetyl-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661009

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663441) is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccccc3)[C@H]2N1C(=O)CC.
What is the InChIKey of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is VFCIBLMUINTQLA-QOWVTAGUSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-8-15-11-12-18-22-21(23(30)25-16-9-6-5-7-10-16)17(14-28)19(13-26(18)24(15)31)27(22)20(29)4-2/h3,5-12,17,19,21-22,28H,4,13-14H2,1-2H3,(H,25,30)/b8-3+/t17-,19-,21+,22+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-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 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).