(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C27H31N3O3 — CID 54664743

IUPAC(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NC1Cc2ccccc2C1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1N2
InChIInChI=1S/C27H31N3O3/c31-15-21-22-14-30-23(11-10-20(27(30)33)16-6-2-1-3-7-16)25(29-22)24(21)26(32)28-19-12-17-8-4-5-9-18(17)13-19/h4-6,8-11,19,21-22,24-25,29,31H,1-3,7,12-15H2,(H,28,32)/t21-,22-,24+,25+/m0/s1
InChIKeyCBVYCFZUVOSNLX-ZCAIMPEWSA-N
MW445.56 g/mol
LogP2.34
Rot. Bonds4

About (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54664743) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54664743
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NC1Cc2ccccc2C1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1N2
InChIInChI=1S/C27H31N3O3/c31-15-21-22-14-30-23(11-10-20(27(30)33)16-6-2-1-3-7-16)25(29-22)24(21)26(32)28-19-12-17-8-4-5-9-18(17)13-19/h4-6,8-11,19,21-22,24-25,29,31H,1-3,7,12-15H2,(H,28,32)/t21-,22-,24+,25+/m0/s1
InChIKeyCBVYCFZUVOSNLX-ZCAIMPEWSA-N
XLogP2.34
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662178
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661836
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662213
(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664718
(1R,9S,10S,11S)-12-benzoyl-5-(cyclopenten-1-yl)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661202
(1S,9R,10R,11R)-N-cyclobutyl-5-(cyclopenten-1-yl)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664519
(1R,9S,10S,11S)-12-acetyl-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663028
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663180
(2S,3S,3aR,9bR)-N-cyclobutyl-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-1-(oxane-4-carbonyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661673
(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662361
(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662511
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-(2-phenylethyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661804

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54664743) is (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NC1Cc2ccccc2C1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1N2.
What is the InChIKey of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is CBVYCFZUVOSNLX-ZCAIMPEWSA-N. The full InChI is InChI=1S/C27H31N3O3/c31-15-21-22-14-30-23(11-10-20(27(30)33)16-6-2-1-3-7-16)25(29-22)24(21)26(32)28-19-12-17-8-4-5-9-18(17)13-19/h4-6,8-11,19,21-22,24-25,29,31H,1-3,7,12-15H2,(H,28,32)/t21-,22-,24+,25+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54664743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).