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

C27H29N3O4 — CID 10204799

IUPAC7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one
SMILESCOc1cc2oc(=O)c(C)c(C)c2cc1OCCN1CCN(c2cccc3cccnc23)CC1
InChIInChI=1S/C27H29N3O4/c1-18-19(2)27(31)34-23-17-24(32-3)25(16-21(18)23)33-15-14-29-10-12-30(13-11-29)22-8-4-6-20-7-5-9-28-26(20)22/h4-9,16-17H,10-15H2,1-3H3
InChIKeyJHISZCDCORTGGJ-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.17
Rot. Bonds6

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

7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one (PubChem CID 10204799) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one
PubChem CID10204799
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one
SMILESCOc1cc2oc(=O)c(C)c(C)c2cc1OCCN1CCN(c2cccc3cccnc23)CC1
InChIInChI=1S/C27H29N3O4/c1-18-19(2)27(31)34-23-17-24(32-3)25(16-21(18)23)33-15-14-29-10-12-30(13-11-29)22-8-4-6-20-7-5-9-28-26(20)22/h4-9,16-17H,10-15H2,1-3H3
InChIKeyJHISZCDCORTGGJ-UHFFFAOYSA-N
XLogP4.17
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one?
The IUPAC name of 7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one (CID 10204799) is 7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one.
What is the SMILES notation for 7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one?
The canonical SMILES for 7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one is COc1cc2oc(=O)c(C)c(C)c2cc1OCCN1CCN(c2cccc3cccnc23)CC1.
What is the InChIKey of 7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one?
The InChIKey is JHISZCDCORTGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18-19(2)27(31)34-23-17-24(32-3)25(16-21(18)23)33-15-14-29-10-12-30(13-11-29)22-8-4-6-20-7-5-9-28-26(20)22/h4-9,16-17H,10-15H2,1-3H3.
What are the key properties of 7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one?
7-methoxy-3,4-dimethyl-6-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one has a molecular weight of 459.55 g/mol, XLogP of 4.17, 6 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-[2-(4-quinolin-8-ylpiperazin-1-yl)ethoxy]chromen-2-one is sourced from PubChem (CID 10204799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).