(3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one

C24H29N5O — CID 101191795

IUPAC(3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
SMILESCc1ccc(N2C(=O)[C@H](CC(C)C)N3C2CCCC3n2nnc3ccccc32)cc1
InChIInChI=1S/C24H29N5O/c1-16(2)15-21-24(30)27(18-13-11-17(3)12-14-18)22-9-6-10-23(28(21)22)29-20-8-5-4-7-19(20)25-26-29/h4-5,7-8,11-14,16,21-23H,6,9-10,15H2,1-3H3/t21-,22?,23?/m0/s1
InChIKeyYLBSGEUCYAGQQR-UVKLAMSESA-N
MW403.53 g/mol
LogP4.51
Rot. Bonds4

About (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one

(3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one (PubChem CID 101191795) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one.

Molecular Properties

Compound Name(3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
PubChem CID101191795
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name(3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
SMILESCc1ccc(N2C(=O)[C@H](CC(C)C)N3C2CCCC3n2nnc3ccccc32)cc1
InChIInChI=1S/C24H29N5O/c1-16(2)15-21-24(30)27(18-13-11-17(3)12-14-18)22-9-6-10-23(28(21)22)29-20-8-5-4-7-19(20)25-26-29/h4-5,7-8,11-14,16,21-23H,6,9-10,15H2,1-3H3/t21-,22?,23?/m0/s1
InChIKeyYLBSGEUCYAGQQR-UVKLAMSESA-N
XLogP4.51
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one with MolForge

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Related Compounds

(3S,8aS)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 11140702
(3S,8aR)-5-(benzotriazol-2-yl)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 10926512
(6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one
CID 154708578
(3R,8aR)-5-(benzotriazol-1-yl)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11347768
1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole
CID 7032388
(3S,5R,7aS)-5-(benzotriazol-1-yl)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 7072320
5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 3765486
(3S,8aR)-3-methyl-1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one
CID 11086018
5-(benzotriazol-1-yl)-1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one
CID 10830682
N-[(2S)-1-(benzotriazol-1-yl)propan-2-yl]cyclopropanecarboxamide
CID 16671536
3-acetyl-4-hydroxy-1-(4-methylphenyl)-2-(2-methylpropyl)-2H-pyrrol-5-one
CID 22335718
(3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740707

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
The IUPAC name of (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one (CID 101191795) is (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one.
What is the SMILES notation for (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
The canonical SMILES for (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one is Cc1ccc(N2C(=O)[C@H](CC(C)C)N3C2CCCC3n2nnc3ccccc32)cc1.
What is the InChIKey of (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
The InChIKey is YLBSGEUCYAGQQR-UVKLAMSESA-N. The full InChI is InChI=1S/C24H29N5O/c1-16(2)15-21-24(30)27(18-13-11-17(3)12-14-18)22-9-6-10-23(28(21)22)29-20-8-5-4-7-19(20)25-26-29/h4-5,7-8,11-14,16,21-23H,6,9-10,15H2,1-3H3/t21-,22?,23?/m0/s1.
What are the key properties of (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one?
(3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one has a molecular weight of 403.53 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(benzotriazol-1-yl)-1-(4-methylphenyl)-3-(2-methylpropyl)-3,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-2-one is sourced from PubChem (CID 101191795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).