7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C38H41F3N4O4 — CID 53465105

IUPAC7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1OC
InChIInChI=1S/C38H41F3N4O4/c1-47-31-12-11-29-32(36(46)43-37(15-16-37)26-8-4-3-5-9-26)30(24-44-17-13-28(14-18-44)45-19-21-49-22-20-45)33(42-34(29)35(31)48-2)25-7-6-10-27(23-25)38(39,40)41/h3-12,23,28H,13-22,24H2,1-2H3,(H,43,46)
InChIKeyTYUHMSRQVLSNKS-UHFFFAOYSA-N
MW674.76 g/mol
LogP6.65
Rot. Bonds9

About 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53465105) has the molecular formula C38H41F3N4O4 and a molecular weight of 674.76 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53465105
Molecular FormulaC38H41F3N4O4
Molecular Weight674.76 g/mol
Exact Mass674.31
IUPAC Name7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1OC
InChIInChI=1S/C38H41F3N4O4/c1-47-31-12-11-29-32(36(46)43-37(15-16-37)26-8-4-3-5-9-26)30(24-44-17-13-28(14-18-44)45-19-21-49-22-20-45)33(42-34(29)35(31)48-2)25-7-6-10-27(23-25)38(39,40)41/h3-12,23,28H,13-22,24H2,1-2H3,(H,43,46)
InChIKeyTYUHMSRQVLSNKS-UHFFFAOYSA-N
XLogP6.65
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53465105) is 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1OC.
What is the InChIKey of 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is TYUHMSRQVLSNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N4O4/c1-47-31-12-11-29-32(36(46)43-37(15-16-37)26-8-4-3-5-9-26)30(24-44-17-13-28(14-18-44)45-19-21-49-22-20-45)33(42-34(29)35(31)48-2)25-7-6-10-27(23-25)38(39,40)41/h3-12,23,28H,13-22,24H2,1-2H3,(H,43,46).
What are the key properties of 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 674.76 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53465105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).