[(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium

C27H30N3O3+ — CID 142258946

IUPAC[(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium
SMILESCc1cc(COc2ccc(C[C@]3(C(=O)N4CCCC4)C[C@@H]3C([NH3+])=O)cc2)c2ccccc2n1
InChIInChI=1S/C27H29N3O3/c1-18-14-20(22-6-2-3-7-24(22)29-18)17-33-21-10-8-19(9-11-21)15-27(16-23(27)25(28)31)26(32)30-12-4-5-13-30/h2-3,6-11,14,23H,4-5,12-13,15-17H2,1H3,(H2,28,31)/p+1/t23-,27+/m1/s1
InChIKeyXHECJSHOGWBOFZ-KCWPFWIISA-O
MW444.56 g/mol
LogP3.06
Rot. Bonds7

About [(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium

[(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium (PubChem CID 142258946) has the molecular formula C27H30N3O3+ and a molecular weight of 444.56 g/mol. Its IUPAC name is [(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium.

Molecular Properties

Compound Name[(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium
PubChem CID142258946
Molecular FormulaC27H30N3O3+
Molecular Weight444.56 g/mol
Exact Mass444.23
IUPAC Name[(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium
SMILESCc1cc(COc2ccc(C[C@]3(C(=O)N4CCCC4)C[C@@H]3C([NH3+])=O)cc2)c2ccccc2n1
InChIInChI=1S/C27H29N3O3/c1-18-14-20(22-6-2-3-7-24(22)29-18)17-33-21-10-8-19(9-11-21)15-27(16-23(27)25(28)31)26(32)30-12-4-5-13-30/h2-3,6-11,14,23H,4-5,12-13,15-17H2,1H3,(H2,28,31)/p+1/t23-,27+/m1/s1
InChIKeyXHECJSHOGWBOFZ-KCWPFWIISA-O
XLogP3.06
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-methoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 24800832
2-N-hydroxy-1-N,1-N-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 20748602
cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 59978422
1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 67562723
2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 20748584
methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate
CID 59978446
cis-ethyl (1R,2S)-1-[[4-[(2-ethylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate;cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 162192595
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
cis-(1S,2R)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 142258932
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-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978458
ethyl 2-[[1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 20748653

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium?
The IUPAC name of [(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium (CID 142258946) is [(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium.
What is the SMILES notation for [(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium?
The canonical SMILES for [(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium is Cc1cc(COc2ccc(C[C@]3(C(=O)N4CCCC4)C[C@@H]3C([NH3+])=O)cc2)c2ccccc2n1.
What is the InChIKey of [(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium?
The InChIKey is XHECJSHOGWBOFZ-KCWPFWIISA-O. The full InChI is InChI=1S/C27H29N3O3/c1-18-14-20(22-6-2-3-7-24(22)29-18)17-33-21-10-8-19(9-11-21)15-27(16-23(27)25(28)31)26(32)30-12-4-5-13-30/h2-3,6-11,14,23H,4-5,12-13,15-17H2,1H3,(H2,28,31)/p+1/t23-,27+/m1/s1.
What are the key properties of [(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium?
[(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium has a molecular weight of 444.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium is sourced from PubChem (CID 142258946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).