(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C30H35N3O3 — CID 54668906

IUPAC(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5C)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C30H35N3O3/c1-21-7-3-4-8-26(21)22-9-11-23(12-10-22)29-27-19-32(17-5-6-18-33(27)28(29)20-34)30(35)31-24-13-15-25(36-2)16-14-24/h3-4,7-16,27-29,34H,5-6,17-20H2,1-2H3,(H,31,35)/t27-,28+,29+/m0/s1
InChIKeyZOMDAKIXTYYPTB-ZGIBFIJWSA-N
MW485.63 g/mol
LogP5.13
Rot. Bonds5

About (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54668906) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID54668906
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5C)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C30H35N3O3/c1-21-7-3-4-8-26(21)22-9-11-23(12-10-22)29-27-19-32(17-5-6-18-33(27)28(29)20-34)30(35)31-24-13-15-25(36-2)16-14-24/h3-4,7-16,27-29,34H,5-6,17-20H2,1-2H3,(H,31,35)/t27-,28+,29+/m0/s1
InChIKeyZOMDAKIXTYYPTB-ZGIBFIJWSA-N
XLogP5.13
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(8S,9S,10S)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54666543
(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669400
(8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669579
(8R,9R,10R)-9-[4-(cyclohexen-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667106
(8R,9S,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667997
(8S,9S,10R)-N-(4-fluorophenyl)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669328
(8R,9R,10R)-N-(4-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668878
(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,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667061
(8R,9R,10S)-9-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118072280
2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid
CID 122600382
(8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118072222

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54668906) is (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(NC(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(-c5ccccc5C)cc4)[C@@H]3C2)cc1.
What is the InChIKey of (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is ZOMDAKIXTYYPTB-ZGIBFIJWSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-21-7-3-4-8-26(21)22-9-11-23(12-10-22)29-27-19-32(17-5-6-18-33(27)28(29)20-34)30(35)31-24-13-15-25(36-2)16-14-24/h3-4,7-16,27-29,34H,5-6,17-20H2,1-2H3,(H,31,35)/t27-,28+,29+/m0/s1.
What are the key properties of (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54668906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).