N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide

C33H37N5O3 — CID 154147659

IUPACN-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide
SMILESCc1c(CCN2CCN(c3ccccc3)CC2)c(=O)oc2cc(NC(=O)N3CCN(c4ccccc4)CC3)ccc12
InChIInChI=1S/C33H37N5O3/c1-25-29-13-12-26(34-33(40)38-22-20-37(21-23-38)28-10-6-3-7-11-28)24-31(29)41-32(39)30(25)14-15-35-16-18-36(19-17-35)27-8-4-2-5-9-27/h2-13,24H,14-23H2,1H3,(H,34,40)
InChIKeyOABFRGHZNXLOFV-UHFFFAOYSA-N
MW551.69 g/mol
LogP4.82
Rot. Bonds6

About N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide

N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide (PubChem CID 154147659) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide
PubChem CID154147659
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC NameN-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide
SMILESCc1c(CCN2CCN(c3ccccc3)CC2)c(=O)oc2cc(NC(=O)N3CCN(c4ccccc4)CC3)ccc12
InChIInChI=1S/C33H37N5O3/c1-25-29-13-12-26(34-33(40)38-22-20-37(21-23-38)28-10-6-3-7-11-28)24-31(29)41-32(39)30(25)14-15-35-16-18-36(19-17-35)27-8-4-2-5-9-27/h2-13,24H,14-23H2,1H3,(H,34,40)
InChIKeyOABFRGHZNXLOFV-UHFFFAOYSA-N
XLogP4.82
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-1H-quinolin-7-yl]-4-phenylpiperazine-1-carboxamide
CID 66718604
3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one
CID 4968105
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
N-methyl-N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]carbamoyl chloride
CID 154212259
7-methoxy-4-methyl-3-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]chromen-2-one
CID 38028067
N-[3-methyl-4-(propanoylamino)phenyl]-4-phenylpiperazine-1-carboxamide
CID 51116419
4-[(1-methylimidazol-2-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carboxamide
CID 118792501
7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one
CID 4912655
N-(3,4-dimethylphenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110099
4-butyl-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113103823
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
N-(3,4-dimethylphenyl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109251

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide (CID 154147659) is N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide is Cc1c(CCN2CCN(c3ccccc3)CC2)c(=O)oc2cc(NC(=O)N3CCN(c4ccccc4)CC3)ccc12.
What is the InChIKey of N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is OABFRGHZNXLOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-25-29-13-12-26(34-33(40)38-22-20-37(21-23-38)28-10-6-3-7-11-28)24-31(29)41-32(39)30(25)14-15-35-16-18-36(19-17-35)27-8-4-2-5-9-27/h2-13,24H,14-23H2,1H3,(H,34,40).
What are the key properties of N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide?
N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 154147659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).