1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone

C29H33N3O3 — CID 54666613

IUPAC1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
SMILESCOc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@H]34)cc2)cc1
InChIInChI=1S/C29H33N3O3/c1-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)29-26-19-31(16-2-3-17-32(26)27(29)20-33)28(34)18-21-12-14-30-15-13-21/h4-15,26-27,29,33H,2-3,16-20H2,1H3/t26-,27-,29+/m1/s1
InChIKeyGNCMCFQFNIRUHR-QQJNOOCOSA-N
MW471.60 g/mol
LogP3.75
Rot. Bonds6

About 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone

1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone (PubChem CID 54666613) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
PubChem CID54666613
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
SMILESCOc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@H]34)cc2)cc1
InChIInChI=1S/C29H33N3O3/c1-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)29-26-19-31(16-2-3-17-32(26)27(29)20-33)28(34)18-21-12-14-30-15-13-21/h4-15,26-27,29,33H,2-3,16-20H2,1H3/t26-,27-,29+/m1/s1
InChIKeyGNCMCFQFNIRUHR-QQJNOOCOSA-N
XLogP3.75
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone with MolForge

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Related Compounds

1-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54666618
1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54668934
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668649
3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
CID 54668866
1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone
CID 54668177
(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667372
[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone
CID 54667508
[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone
CID 54667512
cyclopropyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669410
cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669428
(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668684
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668855

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone (CID 54666613) is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone is COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)Cc5ccncc5)C[C@H]34)cc2)cc1.
What is the InChIKey of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone?
The InChIKey is GNCMCFQFNIRUHR-QQJNOOCOSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)29-26-19-31(16-2-3-17-32(26)27(29)20-33)28(34)18-21-12-14-30-15-13-21/h4-15,26-27,29,33H,2-3,16-20H2,1H3/t26-,27-,29+/m1/s1.
What are the key properties of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone?
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone has a molecular weight of 471.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 54666613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).