cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

C25H28N4O6 — CID 91022448

IUPACcis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(C(=O)/C=N\N)nc3cc(OC)ccc23)C1)C(=O)OC
InChIInChI=1S/C25H28N4O6/c1-4-15-12-25(15,24(32)34-3)29-23(31)14-5-6-17(9-14)35-22-11-20(21(30)13-27-26)28-19-10-16(33-2)7-8-18(19)22/h4,7-8,10-11,13-15,17H,1,5-6,9,12,26H2,2-3H3,(H,29,31)/b27-13-/t14-,15-,17?,25+/m0/s1
InChIKeyISACQKGLDLIBCW-BKKALACGSA-N
MW480.52 g/mol
LogP2.15
Rot. Bonds9

About cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 91022448) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
PubChem CID91022448
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Namecis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(C(=O)/C=N\N)nc3cc(OC)ccc23)C1)C(=O)OC
InChIInChI=1S/C25H28N4O6/c1-4-15-12-25(15,24(32)34-3)29-23(31)14-5-6-17(9-14)35-22-11-20(21(30)13-27-26)28-19-10-16(33-2)7-8-18(19)22/h4,7-8,10-11,13-15,17H,1,5-6,9,12,26H2,2-3H3,(H,29,31)/b27-13-/t14-,15-,17?,25+/m0/s1
InChIKeyISACQKGLDLIBCW-BKKALACGSA-N
XLogP2.15
TPSA142.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 59963737
cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate
CID 157408047
4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid
CID 59044922
tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 91191884
cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59963749
sodium 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate
CID 59997154
methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate
CID 67583489
(2S,4R)-N-[(1R,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 70318122
(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59991069
tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59809239
trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 11411132
ethyl 1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-piperidin-1-ylacetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 25006658

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (CID 91022448) is cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is C=C[C@H]1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(C(=O)/C=N\N)nc3cc(OC)ccc23)C1)C(=O)OC.
What is the InChIKey of cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is ISACQKGLDLIBCW-BKKALACGSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-4-15-12-25(15,24(32)34-3)29-23(31)14-5-6-17(9-14)35-22-11-20(21(30)13-27-26)28-19-10-16(33-2)7-8-18(19)22/h4,7-8,10-11,13-15,17H,1,5-6,9,12,26H2,2-3H3,(H,29,31)/b27-13-/t14-,15-,17?,25+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 91022448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).