cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

C30H28FN3O4 — CID 142258803

IUPACcis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccc(C)cc34)c(F)c2)C[C@@H]1C(N)=O
InChIInChI=1S/C30H28FN3O4/c1-3-37-29(36)30(15-23(30)28(32)35)14-19-7-9-27(24(31)12-19)38-17-21-13-26(20-5-4-10-33-16-20)34-25-8-6-18(2)11-22(21)25/h4-13,16,23H,3,14-15,17H2,1-2H3,(H2,32,35)/t23-,30+/m1/s1
InChIKeyZURHZQKAXUROIW-DJUQAAIZSA-N
MW513.57 g/mol
LogP4.92
Rot. Bonds9

About cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 142258803) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID142258803
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Namecis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccc(C)cc34)c(F)c2)C[C@@H]1C(N)=O
InChIInChI=1S/C30H28FN3O4/c1-3-37-29(36)30(15-23(30)28(32)35)14-19-7-9-27(24(31)12-19)38-17-21-13-26(20-5-4-10-33-16-20)34-25-8-6-18(2)11-22(21)25/h4-13,16,23H,3,14-15,17H2,1-2H3,(H2,32,35)/t23-,30+/m1/s1
InChIKeyZURHZQKAXUROIW-DJUQAAIZSA-N
XLogP4.92
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 44581112
methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748744
1-[[4-[[2-(4-chlorophenyl)quinolin-4-yl]methoxy]-3-fluorophenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 20748498
1-[[3-fluoro-4-[[2-(methylamino)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 20748487
1-[[4-[[2-(dimethylamino)quinolin-4-yl]methoxy]-3-fluorophenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 20748502
cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 59978398
ethyl (1R)-2-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978370
cis-(1S,2R)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 142258932
(2R)-2-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-N',N'-dimethylpentanediamide
CID 142258686
cis-ethyl (1R,2S)-2-[[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978428
cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-[[4-[(2-ethylquinolin-4-yl)methoxy]-3-fluorophenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;cis-ethyl (1R,2S)-1-[[3-chloro-4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate;cis-ethyl (1R,2S)-1-[[3,5-dichloro-4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 157417532
N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 50798336

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (CID 142258803) is cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccc(C)cc34)c(F)c2)C[C@@H]1C(N)=O.
What is the InChIKey of cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is ZURHZQKAXUROIW-DJUQAAIZSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-3-37-29(36)30(15-23(30)28(32)35)14-19-7-9-27(24(31)12-19)38-17-21-13-26(20-5-4-10-33-16-20)34-25-8-6-18(2)11-22(21)25/h4-13,16,23H,3,14-15,17H2,1-2H3,(H2,32,35)/t23-,30+/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-carbamoyl-1-[[3-fluoro-4-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 142258803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).