2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

C24H30N4O3 — CID 137218698

IUPAC2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESC=C/C(=C\N(C)C)C(=O)C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C24H30N4O3/c1-4-17(16-27(2)3)23(30)18-12-14-28(15-13-18)22(29)11-7-10-21-25-20-9-6-5-8-19(20)24(31)26-21/h4-6,8-9,16,18H,1,7,10-15H2,2-3H3,(H,25,26,31)/b17-16+
InChIKeyLVTZVNKSAPKRSJ-WUKNDPDISA-N
MW422.53 g/mol
LogP2.68
Rot. Bonds8

About 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (PubChem CID 137218698) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
PubChem CID137218698
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESC=C/C(=C\N(C)C)C(=O)C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C24H30N4O3/c1-4-17(16-27(2)3)23(30)18-12-14-28(15-13-18)22(29)11-7-10-21-25-20-9-6-5-8-19(20)24(31)26-21/h4-6,8-9,16,18H,1,7,10-15H2,2-3H3,(H,25,26,31)/b17-16+
InChIKeyLVTZVNKSAPKRSJ-WUKNDPDISA-N
XLogP2.68
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-methyl-4-[4-[(2E)-2-[[methyl(propan-2-yl)amino]methylidene]but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 137218689
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
CID 137078552
N-cyclopropyl-2-[4-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperazin-1-yl]propanamide
CID 137278349
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
2-[4-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136545155
2-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135933709
methane;2-[4-[4-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one;(1-methylimidazol-2-yl)-piperidin-4-ylmethanone;4-(4-oxo-3H-quinazolin-2-yl)butanoic acid
CID 158124837
1-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-N-phenylpiperidine-3-carboxamide
CID 137316079
2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135879178
4-(4-oxo-3H-quinazolin-2-yl)-N,N-bis(prop-2-enyl)butanamide
CID 137306035
2-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 137309600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (CID 137218698) is 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is C=C/C(=C\N(C)C)C(=O)C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The InChIKey is LVTZVNKSAPKRSJ-WUKNDPDISA-N. The full InChI is InChI=1S/C24H30N4O3/c1-4-17(16-27(2)3)23(30)18-12-14-28(15-13-18)22(29)11-7-10-21-25-20-9-6-5-8-19(20)24(31)26-21/h4-6,8-9,16,18H,1,7,10-15H2,2-3H3,(H,25,26,31)/b17-16+.
What are the key properties of 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one has a molecular weight of 422.53 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137218698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).