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

C28H35N3O3 — CID 54669579

IUPAC(8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C5=CCCC5)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C28H35N3O3/c1-34-24-14-12-23(13-15-24)29-28(33)30-16-4-5-17-31-25(18-30)27(26(31)19-32)22-10-8-21(9-11-22)20-6-2-3-7-20/h6,8-15,25-27,32H,2-5,7,16-19H2,1H3,(H,29,33)/t25-,26-,27+/m0/s1
InChIKeyMIUSDJBPCCVFPT-GMQQYTKMSA-N
MW461.61 g/mol
LogP4.72
Rot. Bonds5

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

(8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54669579) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is (8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID54669579
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name(8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C5=CCCC5)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C28H35N3O3/c1-34-24-14-12-23(13-15-24)29-28(33)30-16-4-5-17-31-25(18-30)27(26(31)19-32)22-10-8-21(9-11-22)20-6-2-3-7-20/h6,8-15,25-27,32H,2-5,7,16-19H2,1H3,(H,29,33)/t25-,26-,27+/m0/s1
InChIKeyMIUSDJBPCCVFPT-GMQQYTKMSA-N
XLogP4.72
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide with MolForge

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Related Compounds

(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,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668906
(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,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
(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)-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
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668649
(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
9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 123789372
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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (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) is (8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(NC(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C5=CCCC5)cc4)[C@@H]3C2)cc1.
What is the InChIKey of (8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is MIUSDJBPCCVFPT-GMQQYTKMSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-34-24-14-12-23(13-15-24)29-28(33)30-16-4-5-17-31-25(18-30)27(26(31)19-32)22-10-8-21(9-11-22)20-6-2-3-7-20/h6,8-15,25-27,32H,2-5,7,16-19H2,1H3,(H,29,33)/t25-,26-,27+/m0/s1.
What are the key properties of (8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54669579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).