2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one

C26H33N3O — CID 135964292

IUPAC2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one
SMILESCC(C)[C@H](N[C@H](C)c1nc2ccccc2c(=O)[nH]1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C26H33N3O/c1-17(2)24(21-15-13-20(14-16-21)19-9-5-4-6-10-19)27-18(3)25-28-23-12-8-7-11-22(23)26(30)29-25/h7-8,11-19,24,27H,4-6,9-10H2,1-3H3,(H,28,29,30)/t18-,24+/m1/s1
InChIKeyOGZOQJPESBARSQ-KOSHJBKYSA-N
MW403.57 g/mol
LogP6.02
Rot. Bonds6

About 2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 135964292) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID135964292
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one
SMILESCC(C)[C@H](N[C@H](C)c1nc2ccccc2c(=O)[nH]1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C26H33N3O/c1-17(2)24(21-15-13-20(14-16-21)19-9-5-4-6-10-19)27-18(3)25-28-23-12-8-7-11-22(23)26(30)29-25/h7-8,11-19,24,27H,4-6,9-10H2,1-3H3,(H,28,29,30)/t18-,24+/m1/s1
InChIKeyOGZOQJPESBARSQ-KOSHJBKYSA-N
XLogP6.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one (CID 135964292) is 2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one is CC(C)[C@H](N[C@H](C)c1nc2ccccc2c(=O)[nH]1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is OGZOQJPESBARSQ-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-17(2)24(21-15-13-20(14-16-21)19-9-5-4-6-10-19)27-18(3)25-28-23-12-8-7-11-22(23)26(30)29-25/h7-8,11-19,24,27H,4-6,9-10H2,1-3H3,(H,28,29,30)/t18-,24+/m1/s1.
What are the key properties of 2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 403.57 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135964292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).