5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C25H31N5O2 — CID 74599099

IUPAC5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCC2C(=O)NC3C(c4ccccc4)NNN3C2C1
InChIInChI=1S/C25H31N5O2/c31-24(26-15-7-10-17-8-3-1-4-9-17)19-13-14-20-21(16-19)30-23(27-25(20)32)22(28-29-30)18-11-5-2-6-12-18/h1-6,8-9,11-12,19-23,28-29H,7,10,13-16H2,(H,26,31)(H,27,32)
InChIKeyYHDSPQVNDJQSQW-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.04
Rot. Bonds6

About 5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide

5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 74599099) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID74599099
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCC2C(=O)NC3C(c4ccccc4)NNN3C2C1
InChIInChI=1S/C25H31N5O2/c31-24(26-15-7-10-17-8-3-1-4-9-17)19-13-14-20-21(16-19)30-23(27-25(20)32)22(28-29-30)18-11-5-2-6-12-18/h1-6,8-9,11-12,19-23,28-29H,7,10,13-16H2,(H,26,31)(H,27,32)
InChIKeyYHDSPQVNDJQSQW-UHFFFAOYSA-N
XLogP2.04
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 75118269
3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 74599103
N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
CID 73393405
(2S,4S)-2-methyl-6-oxo-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 97347627
4-N-(furan-2-ylmethyl)-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109147782
1-benzyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 46773938
4-N-tert-butyl-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109149515
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
4-N-[(2-fluorophenyl)methyl]-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109148357
trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 2165135
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
N-[3-(4-hydroxyphenyl)propyl]-2-phenylcyclopropane-1-carboxamide
CID 110612039

Frequently Asked Questions

What is the IUPAC name of 5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of 5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 74599099) is 5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for 5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for 5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCCCc1ccccc1)C1CCC2C(=O)NC3C(c4ccccc4)NNN3C2C1.
What is the InChIKey of 5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is YHDSPQVNDJQSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c31-24(26-15-7-10-17-8-3-1-4-9-17)19-13-14-20-21(16-19)30-23(27-25(20)32)22(28-29-30)18-11-5-2-6-12-18/h1-6,8-9,11-12,19-23,28-29H,7,10,13-16H2,(H,26,31)(H,27,32).
What are the key properties of 5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74599099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).