N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide

C19H17ClN6O4 — CID 137262365

IUPACN-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)C1CCCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H17ClN6O4/c20-12-3-4-17(21-8-12)24-18(27)11-2-1-5-25(9-11)15-7-14-13(6-16(15)26(29)30)19(28)23-10-22-14/h3-4,6-8,10-11H,1-2,5,9H2,(H,21,24,27)(H,22,23,28)
InChIKeyYFHSNNVPTAYHMA-UHFFFAOYSA-N
MW428.84 g/mol
LogP2.73
Rot. Bonds4

About N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide

N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide (PubChem CID 137262365) has the molecular formula C19H17ClN6O4 and a molecular weight of 428.84 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
PubChem CID137262365
Molecular FormulaC19H17ClN6O4
Molecular Weight428.84 g/mol
Exact Mass428.10
IUPAC NameN-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)C1CCCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H17ClN6O4/c20-12-3-4-17(21-8-12)24-18(27)11-2-1-5-25(9-11)15-7-14-13(6-16(15)26(29)30)19(28)23-10-22-14/h3-4,6-8,10-11H,1-2,5,9H2,(H,21,24,27)(H,22,23,28)
InChIKeyYFHSNNVPTAYHMA-UHFFFAOYSA-N
XLogP2.73
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137263987
1-(4-amino-5-nitropyrimidin-2-yl)-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133270087
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
N-(5-chloro-2-pyridinyl)-1-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 56557435
6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137272328
6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
1-(2-chloro-4-pyridinyl)-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133359806
7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137263083
1-(1H-benzimidazol-2-yl)-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133409751
1-(4-chloro-2-nitrophenyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 133270010
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
3-N-(5-chloro-2-pyridinyl)-1-N-(1,3-dioxoisoindol-5-yl)piperidine-1,3-dicarboxamide
CID 154833960

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide (CID 137262365) is N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide is O=C(Nc1ccc(Cl)cn1)C1CCCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide?
The InChIKey is YFHSNNVPTAYHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O4/c20-12-3-4-17(21-8-12)24-18(27)11-2-1-5-25(9-11)15-7-14-13(6-16(15)26(29)30)19(28)23-10-22-14/h3-4,6-8,10-11H,1-2,5,9H2,(H,21,24,27)(H,22,23,28).
What are the key properties of N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide?
N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide has a molecular weight of 428.84 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide is sourced from PubChem (CID 137262365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).