[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate

C28H31N3O7 — CID 23214025

IUPAC[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(CCc2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H31N3O7/c1-7-37-28(32)38-27-19(9-11-25-29-12-13-31(25)2)30-20-16-24(36-6)23(35-5)15-18(20)26(27)17-8-10-21(33-3)22(14-17)34-4/h8,10,12-16H,7,9,11H2,1-6H3
InChIKeyUQGRUMRVIIDAEV-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.99
Rot. Bonds10

About [4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate

[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate (PubChem CID 23214025) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is [4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate
PubChem CID23214025
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(CCc2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H31N3O7/c1-7-37-28(32)38-27-19(9-11-25-29-12-13-31(25)2)30-20-16-24(36-6)23(35-5)15-18(20)26(27)17-8-10-21(33-3)22(14-17)34-4/h8,10,12-16H,7,9,11H2,1-6H3
InChIKeyUQGRUMRVIIDAEV-UHFFFAOYSA-N
XLogP4.99
TPSA103.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate?
The IUPAC name of [4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate (CID 23214025) is [4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate.
What is the SMILES notation for [4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate?
The canonical SMILES for [4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate is CCOC(=O)Oc1c(CCc2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of [4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate?
The InChIKey is UQGRUMRVIIDAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-7-37-28(32)38-27-19(9-11-25-29-12-13-31(25)2)30-20-16-24(36-6)23(35-5)15-18(20)26(27)17-8-10-21(33-3)22(14-17)34-4/h8,10,12-16H,7,9,11H2,1-6H3.
What are the key properties of [4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate?
[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate has a molecular weight of 521.57 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[2-(1-methylimidazol-2-yl)ethyl]quinolin-3-yl] ethyl carbonate is sourced from PubChem (CID 23214025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).