4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide

C34H36FN3O3 — CID 159987703

IUPAC4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide
SMILESCCCC(=O)CC(C)c1ccc(-c2cc3c(NCc4ccccc4)c(C(=O)NC4CC4)cnc3cc2CO)cc1F
InChIInChI=1S/C34H36FN3O3/c1-3-7-26(40)14-21(2)27-13-10-23(15-31(27)35)28-17-29-32(16-24(28)20-39)36-19-30(34(41)38-25-11-12-25)33(29)37-18-22-8-5-4-6-9-22/h4-6,8-10,13,15-17,19,21,25,39H,3,7,11-12,14,18,20H2,1-2H3,(H,36,37)(H,38,41)
InChIKeyUYKQICQLJFSNRC-UHFFFAOYSA-N
MW553.68 g/mol
LogP6.90
Rot. Bonds12

About 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide

4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide (PubChem CID 159987703) has the molecular formula C34H36FN3O3 and a molecular weight of 553.68 g/mol. Its IUPAC name is 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide
PubChem CID159987703
Molecular FormulaC34H36FN3O3
Molecular Weight553.68 g/mol
Exact Mass553.27
IUPAC Name4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide
SMILESCCCC(=O)CC(C)c1ccc(-c2cc3c(NCc4ccccc4)c(C(=O)NC4CC4)cnc3cc2CO)cc1F
InChIInChI=1S/C34H36FN3O3/c1-3-7-26(40)14-21(2)27-13-10-23(15-31(27)35)28-17-29-32(16-24(28)20-39)36-19-30(34(41)38-25-11-12-25)33(29)37-18-22-8-5-4-6-9-22/h4-6,8-10,13,15-17,19,21,25,39H,3,7,11-12,14,18,20H2,1-2H3,(H,36,37)(H,38,41)
InChIKeyUYKQICQLJFSNRC-UHFFFAOYSA-N
XLogP6.90
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2-hydroxyacetic acid
CID 23648483
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}ethan-1-ol
CID 23648485
{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}methanol
CID 23648487
1-(8-Hydroxymethyl-4-o-tolylamino-quinolin-3-yl)-2-methyl-propan-1-one
CID 10246289
7-(hydroxymethyl)-1-methyl-4-oxo-N-[4-phenyl-3-(trifluoromethyl)phenyl]-1,6-naphthyridine-3-carboxamide
CID 56951563
4-(2-Ethylbutylamino)-6-[4-(methoxymethyl)phenyl]quinoline-3-carboxamide
CID 155555078
4-(2-Ethylbutylamino)-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 155567536
3-Butyryl-4-(2-methylphenylamino)-6-hydroxymethylquinoline
CID 9974136
3-Isobutyryl-4-(4-fluoro-2-methylphenylamino)-8-(hydroxymethyl)quinoline
CID 10043588
3-Butyryl-4-(2-methyl-4-fluorophenylamino)-8-(hydroxymethyl)quinoline
CID 10089362
{4-[trans-4-Aminocyclohexylamino]-6-(4-hydroxyphenyl)quinolin-3-yl}(cyclopropyl)methanone
CID 56652281

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide?
The IUPAC name of 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide (CID 159987703) is 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide is CCCC(=O)CC(C)c1ccc(-c2cc3c(NCc4ccccc4)c(C(=O)NC4CC4)cnc3cc2CO)cc1F.
What is the InChIKey of 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide?
The InChIKey is UYKQICQLJFSNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O3/c1-3-7-26(40)14-21(2)27-13-10-23(15-31(27)35)28-17-29-32(16-24(28)20-39)36-19-30(34(41)38-25-11-12-25)33(29)37-18-22-8-5-4-6-9-22/h4-6,8-10,13,15-17,19,21,25,39H,3,7,11-12,14,18,20H2,1-2H3,(H,36,37)(H,38,41).
What are the key properties of 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide?
4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide has a molecular weight of 553.68 g/mol, XLogP of 6.90, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide is sourced from PubChem (CID 159987703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).