4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C24H27N3O5 — CID 45104523

IUPAC4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCc1c(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIInChI=1S/C24H27N3O5/c1-14(2)16-4-6-17(7-5-16)25-24(31)27-10-8-26(9-11-27)22-15(3)21-19(29)12-18(28)13-20(21)32-23(22)30/h4-7,12-14,28-29H,8-11H2,1-3H3,(H,25,31)
InChIKeyKKICCNGMCBHQEY-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.99
Rot. Bonds3

About 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide

4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 45104523) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID45104523
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCc1c(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(=O)oc2cc(O)cc(O)c12
InChIInChI=1S/C24H27N3O5/c1-14(2)16-4-6-17(7-5-16)25-24(31)27-10-8-26(9-11-27)22-15(3)21-19(29)12-18(28)13-20(21)32-23(22)30/h4-7,12-14,28-29H,8-11H2,1-3H3,(H,25,31)
InChIKeyKKICCNGMCBHQEY-UHFFFAOYSA-N
XLogP3.99
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 45104523) is 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is Cc1c(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(=O)oc2cc(O)cc(O)c12.
What is the InChIKey of 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is KKICCNGMCBHQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-14(2)16-4-6-17(7-5-16)25-24(31)27-10-8-26(9-11-27)22-15(3)21-19(29)12-18(28)13-20(21)32-23(22)30/h4-7,12-14,28-29H,8-11H2,1-3H3,(H,25,31).
What are the key properties of 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 45104523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).