N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide

C28H29N5O3 — CID 11167614

IUPACN-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
SMILESO=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N5O3/c34-27(29-20-21-13-15-23(16-14-21)33(35)36)19-26-24-11-5-6-12-25(24)30-28(31-17-7-2-8-18-31)32(26)22-9-3-1-4-10-22/h1,3-6,9-16,26H,2,7-8,17-20H2,(H,29,34)
InChIKeyCQNTZXAVQPAATO-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.34
Rot. Bonds6

About N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide

N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide (PubChem CID 11167614) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
PubChem CID11167614
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC NameN-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
SMILESO=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N5O3/c34-27(29-20-21-13-15-23(16-14-21)33(35)36)19-26-24-11-5-6-12-25(24)30-28(31-17-7-2-8-18-31)32(26)22-9-3-1-4-10-22/h1,3-6,9-16,26H,2,7-8,17-20H2,(H,29,34)
InChIKeyCQNTZXAVQPAATO-UHFFFAOYSA-N
XLogP5.34
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
The IUPAC name of N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide (CID 11167614) is N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide is O=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
The InChIKey is CQNTZXAVQPAATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c34-27(29-20-21-13-15-23(16-14-21)33(35)36)19-26-24-11-5-6-12-25(24)30-28(31-17-7-2-8-18-31)32(26)22-9-3-1-4-10-22/h1,3-6,9-16,26H,2,7-8,17-20H2,(H,29,34).
What are the key properties of N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide has a molecular weight of 483.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide is sourced from PubChem (CID 11167614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).