[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone

C28H31N3O2 — CID 54667900

IUPAC[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
SMILESCc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1
InChIInChI=1S/C28H31N3O2/c1-20-7-2-3-9-24(20)21-10-12-22(13-11-21)27-25-18-30(28(33)23-8-6-14-29-17-23)15-4-5-16-31(25)26(27)19-32/h2-3,6-14,17,25-27,32H,4-5,15-16,18-19H2,1H3/t25-,26+,27-/m0/s1
InChIKeyMNVKTPNSCZKPGU-VJGNERBWSA-N
MW441.58 g/mol
LogP4.12
Rot. Bonds4

About [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone

[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone (PubChem CID 54667900) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
PubChem CID54667900
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
SMILESCc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1
InChIInChI=1S/C28H31N3O2/c1-20-7-2-3-9-24(20)21-10-12-22(13-11-21)27-25-18-30(28(33)23-8-6-14-29-17-23)15-4-5-16-31(25)26(27)19-32/h2-3,6-14,17,25-27,32H,4-5,15-16,18-19H2,1H3/t25-,26+,27-/m0/s1
InChIKeyMNVKTPNSCZKPGU-VJGNERBWSA-N
XLogP4.12
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 54666578
(6R,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71758902
(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71760030
(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668908
[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 158460936
2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668585
[(8R,9R,10S)-6-(cyclopropylmethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666740
[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666823
1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269822
[(8S,9R,10R)-6-methyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667066
cyclopropyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669410

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone (CID 54667900) is [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone is Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1.
What is the InChIKey of [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone?
The InChIKey is MNVKTPNSCZKPGU-VJGNERBWSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-20-7-2-3-9-24(20)21-10-12-22(13-11-21)27-25-18-30(28(33)23-8-6-14-29-17-23)15-4-5-16-31(25)26(27)19-32/h2-3,6-14,17,25-27,32H,4-5,15-16,18-19H2,1H3/t25-,26+,27-/m0/s1.
What are the key properties of [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone?
[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone has a molecular weight of 441.58 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 54667900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).