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

C33H34FN3O3 — CID 158716730

IUPAC4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide
SMILESCCCC(=O)CC(C)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)NC4CC4)cnc3cc2CO)cc1F
InChIInChI=1S/C33H34FN3O3/c1-3-7-25(39)14-20(2)26-13-10-21(15-30(26)34)27-17-28-31(16-22(27)19-38)35-18-29(33(40)37-24-11-12-24)32(28)36-23-8-5-4-6-9-23/h4-6,8-10,13,15-18,20,24,38H,3,7,11-12,14,19H2,1-2H3,(H,35,36)(H,37,40)
InChIKeyCGPYHEINKOVACM-UHFFFAOYSA-N
MW539.65 g/mol
LogP7.03
Rot. Bonds11

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

4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide (PubChem CID 158716730) has the molecular formula C33H34FN3O3 and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide
PubChem CID158716730
Molecular FormulaC33H34FN3O3
Molecular Weight539.65 g/mol
Exact Mass539.26
IUPAC Name4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide
SMILESCCCC(=O)CC(C)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)NC4CC4)cnc3cc2CO)cc1F
InChIInChI=1S/C33H34FN3O3/c1-3-7-25(39)14-20(2)26-13-10-21(15-30(26)34)27-17-28-31(16-22(27)19-38)35-18-29(33(40)37-24-11-12-24)32(28)36-23-8-5-4-6-9-23/h4-6,8-10,13,15-18,20,24,38H,3,7,11-12,14,19H2,1-2H3,(H,35,36)(H,37,40)
InChIKeyCGPYHEINKOVACM-UHFFFAOYSA-N
XLogP7.03
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide?
The IUPAC name of 4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide (CID 158716730) is 4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide is CCCC(=O)CC(C)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)NC4CC4)cnc3cc2CO)cc1F.
What is the InChIKey of 4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide?
The InChIKey is CGPYHEINKOVACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O3/c1-3-7-25(39)14-20(2)26-13-10-21(15-30(26)34)27-17-28-31(16-22(27)19-38)35-18-29(33(40)37-24-11-12-24)32(28)36-23-8-5-4-6-9-23/h4-6,8-10,13,15-18,20,24,38H,3,7,11-12,14,19H2,1-2H3,(H,35,36)(H,37,40).
What are the key properties of 4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide?
4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-cyclopropyl-6-[3-fluoro-4-(4-oxoheptan-2-yl)phenyl]-7-(hydroxymethyl)quinoline-3-carboxamide is sourced from PubChem (CID 158716730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).