(3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide

C31H31N3O2 — CID 159665413

IUPAC(3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide
SMILESCc1ccc(NC(=O)N2C/C=C\CN3[C@H](CO)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C31H31N3O2/c1-23-9-17-27(18-10-23)32-31(36)33-19-5-6-20-34-28(21-33)30(29(34)22-35)26-15-13-25(14-16-26)12-11-24-7-3-2-4-8-24/h2-10,13-18,28-30,35H,19-22H2,1H3,(H,32,36)/b6-5-/t28-,29+,30+/m0/s1
InChIKeyXUSBELQZMGWHCU-CGARMGMVSA-N
MW477.61 g/mol
LogP4.63
Rot. Bonds3

About (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide

(3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide (PubChem CID 159665413) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide.

Molecular Properties

Compound Name(3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide
PubChem CID159665413
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Name(3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide
SMILESCc1ccc(NC(=O)N2C/C=C\CN3[C@H](CO)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C31H31N3O2/c1-23-9-17-27(18-10-23)32-31(36)33-19-5-6-20-34-28(21-33)30(29(34)22-35)26-15-13-25(14-16-26)12-11-24-7-3-2-4-8-24/h2-10,13-18,28-30,35H,19-22H2,1H3,(H,32,36)/b6-5-/t28-,29+,30+/m0/s1
InChIKeyXUSBELQZMGWHCU-CGARMGMVSA-N
XLogP4.63
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide with MolForge

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Related Compounds

(3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 164982605
(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669400
(3R,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(8R,9R,10S)-3-[(dimethylamino)methyl]-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(8R,9S,10S)-10-[(dimethylamino)methyl]-3-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 164982603
(8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668405
(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 162032397
(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668190
(8R,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54666701
(6S,7S,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71627341
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,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668226
(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668225
(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 (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide?
The IUPAC name of (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide (CID 159665413) is (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide.
What is the SMILES notation for (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide?
The canonical SMILES for (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide is Cc1ccc(NC(=O)N2C/C=C\CN3[C@H](CO)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1.
What is the InChIKey of (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide?
The InChIKey is XUSBELQZMGWHCU-CGARMGMVSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-23-9-17-27(18-10-23)32-31(36)33-19-5-6-20-34-28(21-33)30(29(34)22-35)26-15-13-25(14-16-26)12-11-24-7-3-2-4-8-24/h2-10,13-18,28-30,35H,19-22H2,1H3,(H,32,36)/b6-5-/t28-,29+,30+/m0/s1.
What are the key properties of (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide?
(3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,8R,9R,10S)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide is sourced from PubChem (CID 159665413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).