7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one

C28H31N3O4 — CID 10277071

IUPAC7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one
SMILESCOc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(c2cccc3cccnc23)CC1
InChIInChI=1S/C28H31N3O4/c1-19-20(2)28(32)35-24-18-25(33-3)26(17-22(19)24)34-16-6-11-30-12-14-31(15-13-30)23-9-4-7-21-8-5-10-29-27(21)23/h4-5,7-10,17-18H,6,11-16H2,1-3H3
InChIKeyGXCCOLLECIOTJD-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.56
Rot. Bonds7

About 7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one

7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one (PubChem CID 10277071) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one
PubChem CID10277071
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one
SMILESCOc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(c2cccc3cccnc23)CC1
InChIInChI=1S/C28H31N3O4/c1-19-20(2)28(32)35-24-18-25(33-3)26(17-22(19)24)34-16-6-11-30-12-14-31(15-13-30)23-9-4-7-21-8-5-10-29-27(21)23/h4-5,7-10,17-18H,6,11-16H2,1-3H3
InChIKeyGXCCOLLECIOTJD-UHFFFAOYSA-N
XLogP4.56
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one?
The IUPAC name of 7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one (CID 10277071) is 7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one.
What is the SMILES notation for 7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one?
The canonical SMILES for 7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one is COc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(c2cccc3cccnc23)CC1.
What is the InChIKey of 7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one?
The InChIKey is GXCCOLLECIOTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19-20(2)28(32)35-24-18-25(33-3)26(17-22(19)24)34-16-6-11-30-12-14-31(15-13-30)23-9-4-7-21-8-5-10-29-27(21)23/h4-5,7-10,17-18H,6,11-16H2,1-3H3.
What are the key properties of 7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one?
7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one has a molecular weight of 473.57 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one is sourced from PubChem (CID 10277071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).