(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

C25H31N3O4 — CID 54663265

IUPAC(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
SMILESCOc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N4CCCCC4)[C@H]3N2C)cc1
InChIInChI=1S/C25H31N3O4/c1-26-21-14-28-20(11-10-18(24(28)30)16-6-8-17(32-2)9-7-16)23(26)22(19(21)15-29)25(31)27-12-4-3-5-13-27/h6-11,19,21-23,29H,3-5,12-15H2,1-2H3/t19-,21-,22+,23+/m1/s1
InChIKeyDNUBDPZRJPBUDI-LGKPFJOYSA-N
MW437.54 g/mol
LogP2.13
Rot. Bonds4

About (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

(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 (PubChem CID 54663265) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54663265
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(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
SMILESCOc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N4CCCCC4)[C@H]3N2C)cc1
InChIInChI=1S/C25H31N3O4/c1-26-21-14-28-20(11-10-18(24(28)30)16-6-8-17(32-2)9-7-16)23(26)22(19(21)15-29)25(31)27-12-4-3-5-13-27/h6-11,19,21-23,29H,3-5,12-15H2,1-2H3/t19-,21-,22+,23+/m1/s1
InChIKeyDNUBDPZRJPBUDI-LGKPFJOYSA-N
XLogP2.13
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(4-methoxyphenyl)-12-methyl-6-oxo-N-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660783
(1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661967
methyl (1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-5-(4-methoxyphenyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661597
(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
(1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-12-methyl-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54660869
(1R,9S,10S,11S)-N-cyclohexyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664708
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-methyl-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661982
(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
(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
methyl (1S,9R,10R,11R)-12-acetyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54663009
(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54664753
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664123

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N4CCCCC4)[C@H]3N2C)cc1.
What is the InChIKey of (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?
The InChIKey is DNUBDPZRJPBUDI-LGKPFJOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-26-21-14-28-20(11-10-18(24(28)30)16-6-8-17(32-2)9-7-16)23(26)22(19(21)15-29)25(31)27-12-4-3-5-13-27/h6-11,19,21-23,29H,3-5,12-15H2,1-2H3/t19-,21-,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.54 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54663265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).