N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide

C19H22N4O3 — CID 166416108

IUPACN-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NCc2nc3ccccc3c(=O)n2C)C1
InChIInChI=1S/C19H22N4O3/c1-3-17(24)23-10-6-7-13(12-23)18(25)20-11-16-21-15-9-5-4-8-14(15)19(26)22(16)2/h3-5,8-9,13H,1,6-7,10-12H2,2H3,(H,20,25)
InChIKeyTXCGDKGWADNTMR-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.97
Rot. Bonds4

About N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide

N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 166416108) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID166416108
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NCc2nc3ccccc3c(=O)n2C)C1
InChIInChI=1S/C19H22N4O3/c1-3-17(24)23-10-6-7-13(12-23)18(25)20-11-16-21-15-9-5-4-8-14(15)19(26)22(16)2/h3-5,8-9,13H,1,6-7,10-12H2,2H3,(H,20,25)
InChIKeyTXCGDKGWADNTMR-UHFFFAOYSA-N
XLogP0.97
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166404777
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]cyclohexanecarboxamide
CID 110351985
(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889923
(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 170709592
1-(4-fluorobenzoyl)-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 55454693
3-N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 139007358
methyl N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamate
CID 110352045
1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122010524
1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 97352945
N-benzyl-1-[1-(2-methylpropyl)benzimidazol-2-yl]piperidine-3-carboxamide
CID 46106509
N-benzyl-1-propanoylpiperidine-3-carboxamide
CID 47255092
1-prop-2-enoyl-N'-(3-sulfanylidene-4H-quinoxalin-2-yl)piperidine-3-carbohydrazide
CID 166287455

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 166416108) is N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)NCc2nc3ccccc3c(=O)n2C)C1.
What is the InChIKey of N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is TXCGDKGWADNTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-17(24)23-10-6-7-13(12-23)18(25)20-11-16-21-15-9-5-4-8-14(15)19(26)22(16)2/h3-5,8-9,13H,1,6-7,10-12H2,2H3,(H,20,25).
What are the key properties of N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 166416108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).