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

C22H31N3O5 — CID 45104524

IUPAC4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide
SMILESCCCCCCCNC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIInChI=1S/C22H31N3O5/c1-3-4-5-6-7-8-23-22(29)25-11-9-24(10-12-25)20-15(2)19-17(27)13-16(26)14-18(19)30-21(20)28/h13-14,26-27H,3-12H2,1-2H3,(H,23,29)
InChIKeyRSUWUITYKDIQHQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.31
Rot. Bonds7

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

4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide (PubChem CID 45104524) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide
PubChem CID45104524
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide
SMILESCCCCCCCNC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIInChI=1S/C22H31N3O5/c1-3-4-5-6-7-8-23-22(29)25-11-9-24(10-12-25)20-15(2)19-17(27)13-16(26)14-18(19)30-21(20)28/h13-14,26-27H,3-12H2,1-2H3,(H,23,29)
InChIKeyRSUWUITYKDIQHQ-UHFFFAOYSA-N
XLogP3.31
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptylpiperazine-1-carboxamide?
The IUPAC name of 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide (CID 45104524) is 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide?
The canonical SMILES for 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide is CCCCCCCNC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1.
What is the InChIKey of 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide?
The InChIKey is RSUWUITYKDIQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-3-4-5-6-7-8-23-22(29)25-11-9-24(10-12-25)20-15(2)19-17(27)13-16(26)14-18(19)30-21(20)28/h13-14,26-27H,3-12H2,1-2H3,(H,23,29).
What are the key properties of 4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide?
4-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-heptylpiperazine-1-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.31, 7 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-heptylpiperazine-1-carboxamide is sourced from PubChem (CID 45104524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).