N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide

C27H30N6O4 — CID 24789167

IUPACN-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H30N6O4/c1-18-13-19(2)15-21(14-18)27(35)30-22(17-25(28)34)20-6-7-23(24(16-20)33(36)37)31-9-11-32(12-10-31)26-5-3-4-8-29-26/h3-8,13-16,22H,9-12,17H2,1-2H3,(H2,28,34)(H,30,35)
InChIKeyWZYRCZRIORHYMQ-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.28
Rot. Bonds8

About N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide

N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide (PubChem CID 24789167) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide
PubChem CID24789167
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC NameN-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H30N6O4/c1-18-13-19(2)15-21(14-18)27(35)30-22(17-25(28)34)20-6-7-23(24(16-20)33(36)37)31-9-11-32(12-10-31)26-5-3-4-8-29-26/h3-8,13-16,22H,9-12,17H2,1-2H3,(H2,28,34)(H,30,35)
InChIKeyWZYRCZRIORHYMQ-UHFFFAOYSA-N
XLogP3.28
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide (CID 24789167) is N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(CC(N)=O)c2ccc(N3CCN(c4ccccn4)CC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide?
The InChIKey is WZYRCZRIORHYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-18-13-19(2)15-21(14-18)27(35)30-22(17-25(28)34)20-6-7-23(24(16-20)33(36)37)31-9-11-32(12-10-31)26-5-3-4-8-29-26/h3-8,13-16,22H,9-12,17H2,1-2H3,(H2,28,34)(H,30,35).
What are the key properties of N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide?
N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide has a molecular weight of 502.58 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 24789167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).