2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one

C27H33N3O3 — CID 137239825

IUPAC2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one
SMILESCOc1ccc(C(=O)C2CCN(C(CCC(C)C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C27H33N3O3/c1-18(2)8-13-24(26-28-23-7-5-4-6-22(23)27(32)29-26)30-16-14-20(15-17-30)25(31)19-9-11-21(33-3)12-10-19/h4-7,9-12,18,20,24H,8,13-17H2,1-3H3,(H,28,29,32)
InChIKeyYGPGBZUQTACDIS-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.00
Rot. Bonds8

About 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one

2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one (PubChem CID 137239825) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one
PubChem CID137239825
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one
SMILESCOc1ccc(C(=O)C2CCN(C(CCC(C)C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C27H33N3O3/c1-18(2)8-13-24(26-28-23-7-5-4-6-22(23)27(32)29-26)30-16-14-20(15-17-30)25(31)19-9-11-21(33-3)12-10-19/h4-7,9-12,18,20,24H,8,13-17H2,1-3H3,(H,28,29,32)
InChIKeyYGPGBZUQTACDIS-UHFFFAOYSA-N
XLogP5.00
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

ethyl 1-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-4-carboxylate
CID 135612942
1-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-N-phenylpiperidine-4-carboxamide
CID 135751825
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136912907
2-[(1R)-1-[4-(2-methylpropoxy)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136892706
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
ethyl 1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-3-carboxylate
CID 135952979
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846055
(4-methoxyphenyl)-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone
CID 136524982
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
2-[(1R)-1-(4-benzylpiperidin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612926
2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 146134846

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one (CID 137239825) is 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one is COc1ccc(C(=O)C2CCN(C(CCC(C)C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one?
The InChIKey is YGPGBZUQTACDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18(2)8-13-24(26-28-23-7-5-4-6-22(23)27(32)29-26)30-16-14-20(15-17-30)25(31)19-9-11-21(33-3)12-10-19/h4-7,9-12,18,20,24H,8,13-17H2,1-3H3,(H,28,29,32).
What are the key properties of 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one?
2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one has a molecular weight of 447.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methylpentyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137239825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).