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

C32H32N4O4 — CID 19972419

IUPAC6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCOc1ccccc1N1CCN(CCCNC(=O)c2cc(C#N)cc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C32H32N4O4/c1-22-29(37)25-19-23(21-33)20-26(31(25)40-30(22)24-9-4-3-5-10-24)32(38)34-13-8-14-35-15-17-36(18-16-35)27-11-6-7-12-28(27)39-2/h3-7,9-12,19-20H,8,13-18H2,1-2H3,(H,34,38)
InChIKeyJVVNUTQDOQPELL-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.59
Rot. Bonds8

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

6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 19972419) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID19972419
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCOc1ccccc1N1CCN(CCCNC(=O)c2cc(C#N)cc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIInChI=1S/C32H32N4O4/c1-22-29(37)25-19-23(21-33)20-26(31(25)40-30(22)24-9-4-3-5-10-24)32(38)34-13-8-14-35-15-17-36(18-16-35)27-11-6-7-12-28(27)39-2/h3-7,9-12,19-20H,8,13-18H2,1-2H3,(H,34,38)
InChIKeyJVVNUTQDOQPELL-UHFFFAOYSA-N
XLogP4.59
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of 6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 19972419) is 6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for 6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for 6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is COc1ccccc1N1CCN(CCCNC(=O)c2cc(C#N)cc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.
What is the InChIKey of 6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is JVVNUTQDOQPELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-22-29(37)25-19-23(21-33)20-26(31(25)40-30(22)24-9-4-3-5-10-24)32(38)34-13-8-14-35-15-17-36(18-16-35)27-11-6-7-12-28(27)39-2/h3-7,9-12,19-20H,8,13-18H2,1-2H3,(H,34,38).
What are the key properties of 6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 19972419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).