6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one

C27H28N2O5 — CID 162657801

IUPAC6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one
SMILESCOc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIInChI=1S/C27H28N2O5/c1-28-11-13-29(14-12-28)18-7-5-17(6-8-18)23-16-20(30)19-15-24(33-4)25-21(31-2)9-10-22(32-3)26(25)27(19)34-23/h5-10,15-16H,11-14H2,1-4H3
InChIKeyXXGYKUVWHMEKFY-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.39
Rot. Bonds5

About 6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one

6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one (PubChem CID 162657801) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one.

Molecular Properties

Compound Name6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one
PubChem CID162657801
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one
SMILESCOc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIInChI=1S/C27H28N2O5/c1-28-11-13-29(14-12-28)18-7-5-17(6-8-18)23-16-20(30)19-15-24(33-4)25-21(31-2)9-10-22(32-3)26(25)27(19)34-23/h5-10,15-16H,11-14H2,1-4H3
InChIKeyXXGYKUVWHMEKFY-UHFFFAOYSA-N
XLogP4.39
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one?
The IUPAC name of 6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one (CID 162657801) is 6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one.
What is the SMILES notation for 6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one?
The canonical SMILES for 6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one is COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12.
What is the InChIKey of 6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one?
The InChIKey is XXGYKUVWHMEKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-28-11-13-29(14-12-28)18-7-5-17(6-8-18)23-16-20(30)19-15-24(33-4)25-21(31-2)9-10-22(32-3)26(25)27(19)34-23/h5-10,15-16H,11-14H2,1-4H3.
What are the key properties of 6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one?
6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one has a molecular weight of 460.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,10-trimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one is sourced from PubChem (CID 162657801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).