(7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one

C23H31N4O+ — CID 2035840

IUPAC(7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCC[NH+]1CCN(c2ncc3c(n2)C[C@H](c2ccc(C(C)C)cc2)CC3=O)CC1
InChIInChI=1S/C23H30N4O/c1-4-26-9-11-27(12-10-26)23-24-15-20-21(25-23)13-19(14-22(20)28)18-7-5-17(6-8-18)16(2)3/h5-8,15-16,19H,4,9-14H2,1-3H3/p+1/t19-/m0/s1
InChIKeyMFFSGUHHOMHNMJ-IBGZPJMESA-O
MW379.53 g/mol
LogP2.24
Rot. Bonds4

About (7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one

(7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 2035840) has the molecular formula C23H31N4O+ and a molecular weight of 379.53 g/mol. Its IUPAC name is (7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID2035840
Molecular FormulaC23H31N4O+
Molecular Weight379.53 g/mol
Exact Mass379.25
IUPAC Name(7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
SMILESCC[NH+]1CCN(c2ncc3c(n2)C[C@H](c2ccc(C(C)C)cc2)CC3=O)CC1
InChIInChI=1S/C23H30N4O/c1-4-26-9-11-27(12-10-26)23-24-15-20-21(25-23)13-19(14-22(20)28)18-7-5-17(6-8-18)16(2)3/h5-8,15-16,19H,4,9-14H2,1-3H3/p+1/t19-/m0/s1
InChIKeyMFFSGUHHOMHNMJ-IBGZPJMESA-O
XLogP2.24
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylpiperidin-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 3987266
(7R)-7-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 42570579
4-[7-(4-methylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
CID 16566970
(7S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41386657
(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 2019941
(7R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 99721337
(7S)-7-(2-hydroxyphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7445324
4-methyl-N-[(7R)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2005385
2-(3,5-dimethylpiperidin-1-yl)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 664565
N-[(7R)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]-2-phenylacetamide
CID 2021087
(7S)-2-(furan-2-ylmethylamino)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 2016380
(6R)-2-ethyl-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 7647779

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one (CID 2035840) is (7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one is CC[NH+]1CCN(c2ncc3c(n2)C[C@H](c2ccc(C(C)C)cc2)CC3=O)CC1.
What is the InChIKey of (7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is MFFSGUHHOMHNMJ-IBGZPJMESA-O. The full InChI is InChI=1S/C23H30N4O/c1-4-26-9-11-27(12-10-26)23-24-15-20-21(25-23)13-19(14-22(20)28)18-7-5-17(6-8-18)16(2)3/h5-8,15-16,19H,4,9-14H2,1-3H3/p+1/t19-/m0/s1.
What are the key properties of (7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 379.53 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 2035840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).