cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide

C27H31N3O4 — CID 59978422

IUPACcis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
SMILESCc1cc(COc2ccc(C[C@]3(C(=O)NC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C27H31N3O4/c1-17-13-19(21-7-5-6-8-23(21)28-17)16-34-20-11-9-18(10-12-20)14-27(15-22(27)24(31)30-33)25(32)29-26(2,3)4/h5-13,22,33H,14-16H2,1-4H3,(H,29,32)(H,30,31)/t22-,27+/m1/s1
InChIKeyDBTMBCCFRYGBCC-AMGIVPHBSA-N
MW461.56 g/mol
LogP4.09
Rot. Bonds7

About cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide

cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide (PubChem CID 59978422) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
PubChem CID59978422
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namecis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
SMILESCc1cc(COc2ccc(C[C@]3(C(=O)NC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C27H31N3O4/c1-17-13-19(21-7-5-6-8-23(21)28-17)16-34-20-11-9-18(10-12-20)14-27(15-22(27)24(31)30-33)25(32)29-26(2,3)4/h5-13,22,33H,14-16H2,1-4H3,(H,29,32)(H,30,31)/t22-,27+/m1/s1
InChIKeyDBTMBCCFRYGBCC-AMGIVPHBSA-N
XLogP4.09
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-N-hydroxy-1-N,1-N-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 20748602
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-(1R,2S)-1-N-benzyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide;cis-(1R,2S)-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 159408287
cis-(1S,2R)-2-methoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 24800832
cis-(1R,2S)-1-[[4-[(2-ethylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 44581138
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
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
[(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium
CID 142258946
methyl (1R)-3-(hydroxycarbamoyl)-2,2-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978639
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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide?
The IUPAC name of 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) is cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide?
The canonical SMILES for cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide is Cc1cc(COc2ccc(C[C@]3(C(=O)NC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.
What is the InChIKey of cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide?
The InChIKey is DBTMBCCFRYGBCC-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17-13-19(21-7-5-6-8-23(21)28-17)16-34-20-11-9-18(10-12-20)14-27(15-22(27)24(31)30-33)25(32)29-26(2,3)4/h5-13,22,33H,14-16H2,1-4H3,(H,29,32)(H,30,31)/t22-,27+/m1/s1.
What are the key properties of cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide?
cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 59978422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).