butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate

C28H31N3O6 — CID 22097656

IUPACbutyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate
SMILESCCCCOC(=O)c1c(Cn2ccnc2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H31N3O6/c1-6-7-12-37-28(32)27-21(16-31-11-10-29-17-31)30-20-15-25(36-5)24(35-4)14-19(20)26(27)18-8-9-22(33-2)23(13-18)34-3/h8-11,13-15,17H,6-7,12,16H2,1-5H3
InChIKeyNJUOXUSRLWFARF-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.14
Rot. Bonds11

About butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate

butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate (PubChem CID 22097656) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate
PubChem CID22097656
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Namebutyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate
SMILESCCCCOC(=O)c1c(Cn2ccnc2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H31N3O6/c1-6-7-12-37-28(32)27-21(16-31-11-10-29-17-31)30-20-15-25(36-5)24(35-4)14-19(20)26(27)18-8-9-22(33-2)23(13-18)34-3/h8-11,13-15,17H,6-7,12,16H2,1-5H3
InChIKeyNJUOXUSRLWFARF-UHFFFAOYSA-N
XLogP5.14
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate?
The IUPAC name of butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate (CID 22097656) is butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate.
What is the SMILES notation for butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate?
The canonical SMILES for butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate is CCCCOC(=O)c1c(Cn2ccnc2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate?
The InChIKey is NJUOXUSRLWFARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-6-7-12-37-28(32)27-21(16-31-11-10-29-17-31)30-20-15-25(36-5)24(35-4)14-19(20)26(27)18-8-9-22(33-2)23(13-18)34-3/h8-11,13-15,17H,6-7,12,16H2,1-5H3.
What are the key properties of butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate?
butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate is sourced from PubChem (CID 22097656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).