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

C42H52N4O6 — CID 25006658

IUPACethyl 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
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](C1CCCCC1)N1CCCCC1)C(=O)OCC
InChIInChI=1S/C42H52N4O6/c1-4-30-26-42(30,41(49)51-5-2)44-39(47)36-24-32(27-46(36)40(48)38(29-17-11-7-12-18-29)45-21-13-8-14-22-45)52-37-25-34(28-15-9-6-10-16-28)43-35-23-31(50-3)19-20-33(35)37/h4,6,9-10,15-16,19-20,23,25,29-30,32,36,38H,1,5,7-8,11-14,17-18,21-22,24,26-27H2,2-3H3,(H,44,47)/t30?,32-,36+,38+,42?/m1/s1
InChIKeySXIQFJLSCSEWES-BKPLNZPSSA-N
MW708.90 g/mol
LogP6.32
Rot. Bonds12

About 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

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 (PubChem CID 25006658) has the molecular formula C42H52N4O6 and a molecular weight of 708.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID25006658
Molecular FormulaC42H52N4O6
Molecular Weight708.90 g/mol
Exact Mass708.39
IUPAC Nameethyl 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
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](C1CCCCC1)N1CCCCC1)C(=O)OCC
InChIInChI=1S/C42H52N4O6/c1-4-30-26-42(30,41(49)51-5-2)44-39(47)36-24-32(27-46(36)40(48)38(29-17-11-7-12-18-29)45-21-13-8-14-22-45)52-37-25-34(28-15-9-6-10-16-28)43-35-23-31(50-3)19-20-33(35)37/h4,6,9-10,15-16,19-20,23,25,29-30,32,36,38H,1,5,7-8,11-14,17-18,21-22,24,26-27H2,2-3H3,(H,44,47)/t30?,32-,36+,38+,42?/m1/s1
InChIKeySXIQFJLSCSEWES-BKPLNZPSSA-N
XLogP6.32
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68771449
ethyl 2-ethenyl-1-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 20765314
ethyl 2-ethenyl-1-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 20765313
1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 123749401
[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1R,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 89025098
4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100300
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-4-oxo-4-piperidin-1-yl-2-propan-2-ylbutanoyl]pyrrolidine-2-carboxamide
CID 59450671
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(methoxycarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89107931
CID 59550309
CID 59550309
(1R)-2-ethenyl-1-[[(2S,4S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 58766477
4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90099923
trans-(1R,2S)-1-[[(2S)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 123667819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](C1CCCCC1)N1CCCCC1)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is SXIQFJLSCSEWES-BKPLNZPSSA-N. The full InChI is InChI=1S/C42H52N4O6/c1-4-30-26-42(30,41(49)51-5-2)44-39(47)36-24-32(27-46(36)40(48)38(29-17-11-7-12-18-29)45-21-13-8-14-22-45)52-37-25-34(28-15-9-6-10-16-28)43-35-23-31(50-3)19-20-33(35)37/h4,6,9-10,15-16,19-20,23,25,29-30,32,36,38H,1,5,7-8,11-14,17-18,21-22,24,26-27H2,2-3H3,(H,44,47)/t30?,32-,36+,38+,42?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 708.90 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25006658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).