(1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

C24H28ClN3O3 — CID 54663448

IUPAC(1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccc(Cl)c1)N1CCCCC1
InChIInChI=1S/C24H28ClN3O3/c25-17-7-4-6-16(12-17)13-28-20-14-27-19(8-5-9-21(27)30)23(28)22(18(20)15-29)24(31)26-10-2-1-3-11-26/h4-9,12,18,20,22-23,29H,1-3,10-11,13-15H2/t18-,20-,22+,23+/m1/s1
InChIKeyBSGOXIGVLLIVBB-SQMBMXPBSA-N
MW441.96 g/mol
LogP2.68
Rot. Bonds4

About (1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

(1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (PubChem CID 54663448) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is (1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
PubChem CID54663448
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name(1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESO=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccc(Cl)c1)N1CCCCC1
InChIInChI=1S/C24H28ClN3O3/c25-17-7-4-6-16(12-17)13-28-20-14-27-19(8-5-9-21(27)30)23(28)22(18(20)15-29)24(31)26-10-2-1-3-11-26/h4-9,12,18,20,22-23,29H,1-3,10-11,13-15H2/t18-,20-,22+,23+/m1/s1
InChIKeyBSGOXIGVLLIVBB-SQMBMXPBSA-N
XLogP2.68
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661814
(1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 139032122
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663704
(1R,9S,10S,11S)-12-acetyl-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663285
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54661495
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664354
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663882
(1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661931
(1R,9S,10S,11S)-12-benzoyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
CID 54661734
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(furan-2-carbonyl)piperidin-3-yl]methanone
CID 43043371
(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one;(1S,9R,10R,11R)-12-(cyclobutanecarbonyl)-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661370
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The IUPAC name of (1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (CID 54663448) is (1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The canonical SMILES for (1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccc(Cl)c1)N1CCCCC1.
What is the InChIKey of (1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The InChIKey is BSGOXIGVLLIVBB-SQMBMXPBSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c25-17-7-4-6-16(12-17)13-28-20-14-27-19(8-5-9-21(27)30)23(28)22(18(20)15-29)24(31)26-10-2-1-3-11-26/h4-9,12,18,20,22-23,29H,1-3,10-11,13-15H2/t18-,20-,22+,23+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
(1R,9S,10S,11S)-12-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one has a molecular weight of 441.96 g/mol, XLogP of 2.68, 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-[(3-chlorophenyl)methyl]-10-(hydroxymethyl)-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is sourced from PubChem (CID 54663448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).