N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide

C32H29BrF2N4O3 — CID 58853332

IUPACN-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide
SMILESCCN(CC[C@](O)(c1ccc(F)cc1F)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC)C(=O)n1ccnc1
InChIInChI=1S/C32H29BrF2N4O3/c1-3-38(31(40)39-16-14-36-20-39)15-13-32(41,26-11-10-24(34)19-27(26)35)29(21-7-5-4-6-8-21)25-18-22-17-23(33)9-12-28(22)37-30(25)42-2/h4-12,14,16-20,29,41H,3,13,15H2,1-2H3/t29?,32-/m0/s1
InChIKeyIHDDVGSRCMDQSZ-VQSVVBPOSA-N
MW635.51 g/mol
LogP6.88
Rot. Bonds9

About N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide

N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide (PubChem CID 58853332) has the molecular formula C32H29BrF2N4O3 and a molecular weight of 635.51 g/mol. Its IUPAC name is N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide
PubChem CID58853332
Molecular FormulaC32H29BrF2N4O3
Molecular Weight635.51 g/mol
Exact Mass634.14
IUPAC NameN-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide
SMILESCCN(CC[C@](O)(c1ccc(F)cc1F)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC)C(=O)n1ccnc1
InChIInChI=1S/C32H29BrF2N4O3/c1-3-38(31(40)39-16-14-36-20-39)15-13-32(41,26-11-10-24(34)19-27(26)35)29(21-7-5-4-6-8-21)25-18-22-17-23(33)9-12-28(22)37-30(25)42-2/h4-12,14,16-20,29,41H,3,13,15H2,1-2H3/t29?,32-/m0/s1
InChIKeyIHDDVGSRCMDQSZ-VQSVVBPOSA-N
XLogP6.88
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.51
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol
CID 15979899
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
CID 15941001
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
CID 143687575
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
CID 59200518
2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
CID 59200523
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
CID 130406759
CID 88964570
CID 88964570
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-[2-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol
CID 155552468

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide?
The IUPAC name of N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide (CID 58853332) is N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide.
What is the SMILES notation for N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide?
The canonical SMILES for N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide is CCN(CC[C@](O)(c1ccc(F)cc1F)C(c1ccccc1)c1cc2cc(Br)ccc2nc1OC)C(=O)n1ccnc1.
What is the InChIKey of N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide?
The InChIKey is IHDDVGSRCMDQSZ-VQSVVBPOSA-N. The full InChI is InChI=1S/C32H29BrF2N4O3/c1-3-38(31(40)39-16-14-36-20-39)15-13-32(41,26-11-10-24(34)19-27(26)35)29(21-7-5-4-6-8-21)25-18-22-17-23(33)9-12-28(22)37-30(25)42-2/h4-12,14,16-20,29,41H,3,13,15H2,1-2H3/t29?,32-/m0/s1.
What are the key properties of N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide?
N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide has a molecular weight of 635.51 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide is sourced from PubChem (CID 58853332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).