8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one

C29H34N2O5 — CID 71827395

IUPAC8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one
SMILESCN1CCN(C(=O)CC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)C2CCCCC2)CC1
InChIInChI=1S/C29H34N2O5/c1-30-12-14-31(15-13-30)26(35)16-21(19-8-4-2-5-9-19)27-22(32)17-23(33)28-24(34)18-25(36-29(27)28)20-10-6-3-7-11-20/h3,6-7,10-11,17-19,21,32-33H,2,4-5,8-9,12-16H2,1H3
InChIKeyCNXCSNQHIWITFF-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.70
Rot. Bonds5

About 8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one

8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one (PubChem CID 71827395) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one
PubChem CID71827395
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one
SMILESCN1CCN(C(=O)CC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)C2CCCCC2)CC1
InChIInChI=1S/C29H34N2O5/c1-30-12-14-31(15-13-30)26(35)16-21(19-8-4-2-5-9-19)27-22(32)17-23(33)28-24(34)18-25(36-29(27)28)20-10-6-3-7-11-20/h3,6-7,10-11,17-19,21,32-33H,2,4-5,8-9,12-16H2,1H3
InChIKeyCNXCSNQHIWITFF-UHFFFAOYSA-N
XLogP4.70
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one?
The IUPAC name of 8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one (CID 71827395) is 8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one?
The canonical SMILES for 8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one is CN1CCN(C(=O)CC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)C2CCCCC2)CC1.
What is the InChIKey of 8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one?
The InChIKey is CNXCSNQHIWITFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-30-12-14-31(15-13-30)26(35)16-21(19-8-4-2-5-9-19)27-22(32)17-23(33)28-24(34)18-25(36-29(27)28)20-10-6-3-7-11-20/h3,6-7,10-11,17-19,21,32-33H,2,4-5,8-9,12-16H2,1H3.
What are the key properties of 8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one?
8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one has a molecular weight of 490.60 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-cyclohexyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5,7-dihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 71827395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).