N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide

C18H23N5O4 — CID 137263987

IUPACN-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H23N5O4/c1-2-3-6-19-17(24)12-5-4-7-22(10-12)15-9-14-13(8-16(15)23(26)27)18(25)21-11-20-14/h8-9,11-12H,2-7,10H2,1H3,(H,19,24)(H,20,21,25)
InChIKeyBHYHSMSVYUHSRN-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.96
Rot. Bonds6

About N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide

N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide (PubChem CID 137263987) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
PubChem CID137263987
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC NameN-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H23N5O4/c1-2-3-6-19-17(24)12-5-4-7-22(10-12)15-9-14-13(8-16(15)23(26)27)18(25)21-11-20-14/h8-9,11-12H,2-7,10H2,1H3,(H,19,24)(H,20,21,25)
InChIKeyBHYHSMSVYUHSRN-UHFFFAOYSA-N
XLogP1.96
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137262365
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 49431649
N-butyl-1-(5-nitroquinolin-8-yl)piperidine-3-carboxamide
CID 49431600
6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137272328
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 137263206
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
N-butyl-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 49431629
N-butyl-1-(6-methylquinazolin-4-yl)piperidine-3-carboxamide
CID 133278233

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide?
The IUPAC name of N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide (CID 137263987) is N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide is CCCCNC(=O)C1CCCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1.
What is the InChIKey of N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide?
The InChIKey is BHYHSMSVYUHSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-2-3-6-19-17(24)12-5-4-7-22(10-12)15-9-14-13(8-16(15)23(26)27)18(25)21-11-20-14/h8-9,11-12H,2-7,10H2,1H3,(H,19,24)(H,20,21,25).
What are the key properties of N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide?
N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide is sourced from PubChem (CID 137263987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).