N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide

C31H32N4O6 — CID 19972372

IUPACN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide
SMILESCOc1ccccc1N1CCN(CCCNC(=O)c2cc([N+](=O)[O-])cc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H32N4O6/c1-21-28(36)24-19-23(35(38)39)20-25(30(24)41-29(21)22-9-4-3-5-10-22)31(37)32-13-8-14-33-15-17-34(18-16-33)26-11-6-7-12-27(26)40-2/h3-7,9-12,19-20H,8,13-18H2,1-2H3,(H,32,37)
InChIKeyOUTKNWJZTFUTJQ-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.63
Rot. Bonds9

About N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide

N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 19972372) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID19972372
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide
SMILESCOc1ccccc1N1CCN(CCCNC(=O)c2cc([N+](=O)[O-])cc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C31H32N4O6/c1-21-28(36)24-19-23(35(38)39)20-25(30(24)41-29(21)22-9-4-3-5-10-22)31(37)32-13-8-14-33-15-17-34(18-16-33)26-11-6-7-12-27(26)40-2/h3-7,9-12,19-20H,8,13-18H2,1-2H3,(H,32,37)
InChIKeyOUTKNWJZTFUTJQ-UHFFFAOYSA-N
XLogP4.63
TPSA118.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide (CID 19972372) is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide is COc1ccccc1N1CCN(CCCNC(=O)c2cc([N+](=O)[O-])cc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.
What is the InChIKey of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is OUTKNWJZTFUTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-21-28(36)24-19-23(35(38)39)20-25(30(24)41-29(21)22-9-4-3-5-10-22)31(37)32-13-8-14-33-15-17-34(18-16-33)26-11-6-7-12-27(26)40-2/h3-7,9-12,19-20H,8,13-18H2,1-2H3,(H,32,37).
What are the key properties of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide?
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-6-nitro-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 19972372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).