N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide

C33H29N3O3 — CID 11634931

IUPACN-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C33H29N3O3/c37-32(28-21-27-13-7-8-14-31(27)39-33(28)38)34-29-22-26(25-11-5-2-6-12-25)15-16-30(29)36-19-17-35(18-20-36)23-24-9-3-1-4-10-24/h1-16,21-22H,17-20,23H2,(H,34,37)
InChIKeyFVSBUQCOCOEDJM-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.03
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide

N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide (PubChem CID 11634931) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide
PubChem CID11634931
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C33H29N3O3/c37-32(28-21-27-13-7-8-14-31(27)39-33(28)38)34-29-22-26(25-11-5-2-6-12-25)15-16-30(29)36-19-17-35(18-20-36)23-24-9-3-1-4-10-24/h1-16,21-22H,17-20,23H2,(H,34,37)
InChIKeyFVSBUQCOCOEDJM-UHFFFAOYSA-N
XLogP6.03
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide (CID 11634931) is N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide is O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide?
The InChIKey is FVSBUQCOCOEDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3/c37-32(28-21-27-13-7-8-14-31(27)39-33(28)38)34-29-22-26(25-11-5-2-6-12-25)15-16-30(29)36-19-17-35(18-20-36)23-24-9-3-1-4-10-24/h1-16,21-22H,17-20,23H2,(H,34,37).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 11634931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).