2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide

C32H32N4O4 — CID 19972679

IUPAC2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide
SMILESCOc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccc(C#N)cc4)oc23)CC1
InChIInChI=1S/C32H32N4O4/c1-22-29(37)25-7-5-8-26(31(25)40-30(22)24-13-11-23(21-33)12-14-24)32(38)34-15-6-16-35-17-19-36(20-18-35)27-9-3-4-10-28(27)39-2/h3-5,7-14H,6,15-20H2,1-2H3,(H,34,38)
InChIKeyLQFWIEVBYYXNLP-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.59
Rot. Bonds8

About 2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide

2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide (PubChem CID 19972679) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide
PubChem CID19972679
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide
SMILESCOc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccc(C#N)cc4)oc23)CC1
InChIInChI=1S/C32H32N4O4/c1-22-29(37)25-7-5-8-26(31(25)40-30(22)24-13-11-23(21-33)12-14-24)32(38)34-15-6-16-35-17-19-36(20-18-35)27-9-3-4-10-28(27)39-2/h3-5,7-14H,6,15-20H2,1-2H3,(H,34,38)
InChIKeyLQFWIEVBYYXNLP-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 2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide?
The IUPAC name of 2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide (CID 19972679) is 2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide is COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccc(C#N)cc4)oc23)CC1.
What is the InChIKey of 2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide?
The InChIKey is LQFWIEVBYYXNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-22-29(37)25-7-5-8-26(31(25)40-30(22)24-13-11-23(21-33)12-14-24)32(38)34-15-6-16-35-17-19-36(20-18-35)27-9-3-4-10-28(27)39-2/h3-5,7-14H,6,15-20H2,1-2H3,(H,34,38).
What are the key properties of 2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide?
2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-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 2-(4-cyanophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxochromene-8-carboxamide is sourced from PubChem (CID 19972679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).