ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

C37H46N4O6S — CID 143401370

IUPACethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
SMILESC/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc2nc(-c3nc(C4CC4)cs3)cc3cc(OC)ccc23)C[C@H]1C(=O)NC1(C(=O)OCC)CC1
InChIInChI=1S/C37H46N4O6S/c1-5-7-8-9-10-17-41(3)35(43)29-21-26(20-28(29)32(42)40-37(15-16-37)36(44)46-6-2)47-33-27-14-13-25(45-4)18-24(27)19-30(38-33)34-39-31(22-48-34)23-11-12-23/h5,7,13-14,18-19,22-23,26,28-29H,6,8-12,15-17,20-21H2,1-4H3,(H,40,42)/b7-5-/t26-,28-,29-/m1/s1
InChIKeyKCEIUOZLRSKMJV-AYRCPVOCSA-N
MW674.86 g/mol
LogP6.43
Rot. Bonds15

About ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 143401370) has the molecular formula C37H46N4O6S and a molecular weight of 674.86 g/mol. Its IUPAC name is ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
PubChem CID143401370
Molecular FormulaC37H46N4O6S
Molecular Weight674.86 g/mol
Exact Mass674.31
IUPAC Nameethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
SMILESC/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc2nc(-c3nc(C4CC4)cs3)cc3cc(OC)ccc23)C[C@H]1C(=O)NC1(C(=O)OCC)CC1
InChIInChI=1S/C37H46N4O6S/c1-5-7-8-9-10-17-41(3)35(43)29-21-26(20-28(29)32(42)40-37(15-16-37)36(44)46-6-2)47-33-27-14-13-25(45-4)18-24(27)19-30(38-33)34-39-31(22-48-34)23-11-12-23/h5,7,13-14,18-19,22-23,26,28-29H,6,8-12,15-17,20-21H2,1-4H3,(H,40,42)/b7-5-/t26-,28-,29-/m1/s1
InChIKeyKCEIUOZLRSKMJV-AYRCPVOCSA-N
XLogP6.43
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.86
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl (2S)-1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]cyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 140542729
ethyl (1R,4R,6S,15R,17R)-17-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 91243940
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 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 68590970
(1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide
CID 143658090
(1R,2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxycyclopentane-1-carboxylic acid
CID 59165413
trans-tert-butyl (2R,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxycyclopentane-1-carboxylate
CID 58738920
methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate
CID 91506360
(1R,2R,4R)-2-N-hex-5-enyl-4-[[(5E,7Z)-2-methoxy-8-methyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-2-N-methylcyclopentane-1,2-dicarboxamide
CID 143401502
ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 158722496
ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 66871827
tert-butyl (1R,2R,4R)-2-[[(1R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxycyclopentane-1-carboxylate
CID 86614779

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (CID 143401370) is ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is C/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc2nc(-c3nc(C4CC4)cs3)cc3cc(OC)ccc23)C[C@H]1C(=O)NC1(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is KCEIUOZLRSKMJV-AYRCPVOCSA-N. The full InChI is InChI=1S/C37H46N4O6S/c1-5-7-8-9-10-17-41(3)35(43)29-21-26(20-28(29)32(42)40-37(15-16-37)36(44)46-6-2)47-33-27-14-13-25(45-4)18-24(27)19-30(38-33)34-39-31(22-48-34)23-11-12-23/h5,7,13-14,18-19,22-23,26,28-29H,6,8-12,15-17,20-21H2,1-4H3,(H,40,42)/b7-5-/t26-,28-,29-/m1/s1.
What are the key properties of ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 674.86 g/mol, XLogP of 6.43, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(1R,2R,4R)-4-[3-(4-cyclopropyl-1,3-thiazol-2-yl)-6-methoxyisoquinolin-1-yl]oxy-2-[[(Z)-hept-5-enyl]-methylcarbamoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143401370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).