4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide

C25H27N5O4 — CID 11496318

IUPAC4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide
SMILESCCc1c(Cn2cnc(CO)c2)cccc1Nc1c(C(N)=O)cnc2cc(OC)c(OC)cc12
InChIInChI=1S/C25H27N5O4/c1-4-17-15(11-30-12-16(13-31)28-14-30)6-5-7-20(17)29-24-18-8-22(33-2)23(34-3)9-21(18)27-10-19(24)25(26)32/h5-10,12,14,31H,4,11,13H2,1-3H3,(H2,26,32)(H,27,29)
InChIKeyOJTCKUWZHGPRFM-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.39
Rot. Bonds9

About 4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide

4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide (PubChem CID 11496318) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide
PubChem CID11496318
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide
SMILESCCc1c(Cn2cnc(CO)c2)cccc1Nc1c(C(N)=O)cnc2cc(OC)c(OC)cc12
InChIInChI=1S/C25H27N5O4/c1-4-17-15(11-30-12-16(13-31)28-14-30)6-5-7-20(17)29-24-18-8-22(33-2)23(34-3)9-21(18)27-10-19(24)25(26)32/h5-10,12,14,31H,4,11,13H2,1-3H3,(H2,26,32)(H,27,29)
InChIKeyOJTCKUWZHGPRFM-UHFFFAOYSA-N
XLogP3.39
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide?
The IUPAC name of 4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide (CID 11496318) is 4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide is CCc1c(Cn2cnc(CO)c2)cccc1Nc1c(C(N)=O)cnc2cc(OC)c(OC)cc12.
What is the InChIKey of 4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide?
The InChIKey is OJTCKUWZHGPRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-17-15(11-30-12-16(13-31)28-14-30)6-5-7-20(17)29-24-18-8-22(33-2)23(34-3)9-21(18)27-10-19(24)25(26)32/h5-10,12,14,31H,4,11,13H2,1-3H3,(H2,26,32)(H,27,29).
What are the key properties of 4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide?
4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[[4-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide is sourced from PubChem (CID 11496318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).