(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

C28H35N3O4 — CID 54663882

IUPAC(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
SMILESCOc1ccccc1-c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1CC1CC1
InChIInChI=1S/C28H35N3O4/c1-35-24-8-4-3-7-19(24)20-11-12-22-26-25(28(34)29-13-5-2-6-14-29)21(17-32)23(16-31(22)27(20)33)30(26)15-18-9-10-18/h3-4,7-8,11-12,18,21,23,25-26,32H,2,5-6,9-10,13-17H2,1H3/t21-,23-,25+,26+/m1/s1
InChIKeyPCZOQNIGKUDJSR-KUSCKROYSA-N
MW477.61 g/mol
LogP2.91
Rot. Bonds6

About (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

(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 (PubChem CID 54663882) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54663882
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name(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
SMILESCOc1ccccc1-c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1CC1CC1
InChIInChI=1S/C28H35N3O4/c1-35-24-8-4-3-7-19(24)20-11-12-22-26-25(28(34)29-13-5-2-6-14-29)21(17-32)23(16-31(22)27(20)33)30(26)15-18-9-10-18/h3-4,7-8,11-12,18,21,23,25-26,32H,2,5-6,9-10,13-17H2,1H3/t21-,23-,25+,26+/m1/s1
InChIKeyPCZOQNIGKUDJSR-KUSCKROYSA-N
XLogP2.91
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(4-methoxyphenyl)-12-methyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663265
(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661523
(1S,9R,10R,11R)-12-ethyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661622
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661298
(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661748
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-11-N,12-N-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664625
(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-12-(propylcarbamoyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
CID 54663841
(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
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663614
methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664326
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-12-methylsulfonyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54662985
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-[(2-methoxyphenyl)methyl]-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661256

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1-c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCCCC3)[C@H]2N1CC1CC1.
What is the InChIKey of (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?
The InChIKey is PCZOQNIGKUDJSR-KUSCKROYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-35-24-8-4-3-7-19(24)20-11-12-22-26-25(28(34)29-13-5-2-6-14-29)21(17-32)23(16-31(22)27(20)33)30(26)15-18-9-10-18/h3-4,7-8,11-12,18,21,23,25-26,32H,2,5-6,9-10,13-17H2,1H3/t21-,23-,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.61 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54663882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).