trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

C26H26FN3O5 — CID 10310988

IUPACtrans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(OCc3cc(N4CCCC4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIInChI=1S/C26H26FN3O5/c1-34-25(32)26(14-19(26)24(31)29-33)17-8-9-22(20(27)13-17)35-15-16-12-23(30-10-4-5-11-30)28-21-7-3-2-6-18(16)21/h2-3,6-9,12-13,19,33H,4-5,10-11,14-15H2,1H3,(H,29,31)/t19-,26-/m1/s1
InChIKeyIDNYXAHUUPKJCG-NIYFSFCBSA-N
MW479.51 g/mol
LogP3.49
Rot. Bonds7

About trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 10310988) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
PubChem CID10310988
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Nametrans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(OCc3cc(N4CCCC4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIInChI=1S/C26H26FN3O5/c1-34-25(32)26(14-19(26)24(31)29-33)17-8-9-22(20(27)13-17)35-15-16-12-23(30-10-4-5-11-30)28-21-7-3-2-6-18(16)21/h2-3,6-9,12-13,19,33H,4-5,10-11,14-15H2,1H3,(H,29,31)/t19-,26-/m1/s1
InChIKeyIDNYXAHUUPKJCG-NIYFSFCBSA-N
XLogP3.49
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 59978398
trans-(1S,2S)-1-[4-[(2-cyclopropylquinolin-4-yl)methoxy]-3-fluorophenyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 10151290
2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate
CID 142258842
cis-(1R,2S)-1-[[3-fluoro-4-[[2-(methylamino)quinolin-4-yl]methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide;cis-(1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide;cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 159333273
methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748744
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
1-[[4-[[2-(4-chlorophenyl)quinolin-4-yl]methoxy]-3-fluorophenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 20748498
N-methyl-1-(2-pyrrolidin-1-ylquinolin-4-yl)methanamine
CID 62286601
cis-(1R,2S)-1-[[4-[(2-ethylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 44581138
2-N-hydroxy-1-N,1-N-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 20748602
methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate
CID 59978446

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 10310988) is trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is COC(=O)[C@@]1(c2ccc(OCc3cc(N4CCCC4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO.
What is the InChIKey of trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The InChIKey is IDNYXAHUUPKJCG-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-34-25(32)26(14-19(26)24(31)29-33)17-8-9-22(20(27)13-17)35-15-16-12-23(30-10-4-5-11-30)28-21-7-3-2-6-18(16)21/h2-3,6-9,12-13,19,33H,4-5,10-11,14-15H2,1H3,(H,29,31)/t19-,26-/m1/s1.
What are the key properties of trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 479.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-1-[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 10310988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).