cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

C25H30N2O7 — CID 59963737

IUPACcis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(COOC)nc3cc(OC)ccc23)C1)C(=O)OC
InChIInChI=1S/C25H30N2O7/c1-5-16-13-25(16,24(29)31-3)27-23(28)15-6-7-19(10-15)34-22-11-17(14-33-32-4)26-21-12-18(30-2)8-9-20(21)22/h5,8-9,11-12,15-16,19H,1,6-7,10,13-14H2,2-4H3,(H,27,28)/t15-,16-,19?,25+/m0/s1
InChIKeyBIIKZZQFOBVFTA-MKBGKLEOSA-N
MW470.52 g/mol
LogP3.10
Rot. Bonds10

About cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 59963737) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
PubChem CID59963737
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Namecis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(COOC)nc3cc(OC)ccc23)C1)C(=O)OC
InChIInChI=1S/C25H30N2O7/c1-5-16-13-25(16,24(29)31-3)27-23(28)15-6-7-19(10-15)34-22-11-17(14-33-32-4)26-21-12-18(30-2)8-9-20(21)22/h5,8-9,11-12,15-16,19H,1,6-7,10,13-14H2,2-4H3,(H,27,28)/t15-,16-,19?,25+/m0/s1
InChIKeyBIIKZZQFOBVFTA-MKBGKLEOSA-N
XLogP3.10
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 91022448
1-[3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentyl]ethanone
CID 22082813
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
3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentane-1-carbaldehyde
CID 20711976
4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid
CID 59044922
ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone
CID 91353525
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
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
(2S,4R)-N-[(1R,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 70318122
tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 70329789
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

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (CID 59963737) is cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is C=C[C@H]1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(COOC)nc3cc(OC)ccc23)C1)C(=O)OC.
What is the InChIKey of cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is BIIKZZQFOBVFTA-MKBGKLEOSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-5-16-13-25(16,24(29)31-3)27-23(28)15-6-7-19(10-15)34-22-11-17(14-33-32-4)26-21-12-18(30-2)8-9-20(21)22/h5,8-9,11-12,15-16,19H,1,6-7,10,13-14H2,2-4H3,(H,27,28)/t15-,16-,19?,25+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 59963737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).