(Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate

C41H59N3O6S — CID 143401223

IUPAC(Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate
SMILESCCCC1C[C@H]1/C=C\CCCCCCC(=O)N1CCCC1C(C)=O.CCOC=O.COc1ccc2c(OC)cc(-c3nc(C(C)C)cs3)nc2c1
InChIInChI=1S/C21H35NO2.C17H18N2O2S.C3H6O2/c1-3-11-18-16-19(18)12-8-6-4-5-7-9-14-21(24)22-15-10-13-20(22)17(2)23;1-10(2)15-9-22-17(19-15)14-8-16(21-4)12-6-5-11(20-3)7-13(12)18-14;1-2-5-3-4/h8,12,18-20H,3-7,9-11,13-16H2,1-2H3;5-10H,1-4H3;3H,2H2,1H3/b12-8-;;/t18?,19-,20?;;/m1../s1
InChIKeyZLAKQXBORNEQME-PEDOJQFYSA-N
MW722.01 g/mol
LogP9.58
Rot. Bonds17

About (Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate

(Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate (PubChem CID 143401223) has the molecular formula C41H59N3O6S and a molecular weight of 722.01 g/mol. Its IUPAC name is (Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate.

Molecular Properties

Compound Name(Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate
PubChem CID143401223
Molecular FormulaC41H59N3O6S
Molecular Weight722.01 g/mol
Exact Mass721.41
IUPAC Name(Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate
SMILESCCCC1C[C@H]1/C=C\CCCCCCC(=O)N1CCCC1C(C)=O.CCOC=O.COc1ccc2c(OC)cc(-c3nc(C(C)C)cs3)nc2c1
InChIInChI=1S/C21H35NO2.C17H18N2O2S.C3H6O2/c1-3-11-18-16-19(18)12-8-6-4-5-7-9-14-21(24)22-15-10-13-20(22)17(2)23;1-10(2)15-9-22-17(19-15)14-8-16(21-4)12-6-5-11(20-3)7-13(12)18-14;1-2-5-3-4/h8,12,18-20H,3-7,9-11,13-16H2,1-2H3;5-10H,1-4H3;3H,2H2,1H3/b12-8-;;/t18?,19-,20?;;/m1../s1
InChIKeyZLAKQXBORNEQME-PEDOJQFYSA-N
XLogP9.58
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.01
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[(2S)-2-acetylpyrrolidin-1-yl]-8-[(1R)-2-propylcyclopropyl]oct-7-en-1-one
CID 143401233
tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 146752702
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
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
CID 143897915
2-(4-tert-butyl-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole
CID 68639308
1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 91218061
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-1-(hept-6-enylcarbamoyl)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 158028138
ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide
CID 143402766
ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 66870926
N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-9-[(1S)-2-(cyclopropylsulfonylcarbamoyl)cyclopentyl]-1-oxonon-8-en-2-yl]-3-propan-2-yltriazole-4-carboxamide
CID 145135381
trans-(1S,3S)-3-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-2-[(Z)-6-[formyl(methyl)amino]hex-1-enyl]cyclopropyl]cyclopentane-1-carboxamide
CID 143672584
(1R,4R,6S,7Z,15R,17R)-4-(2-cyclopropylsulfonylacetyl)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-13-azatricyclo[13.3.0.04,6]octadec-7-ene-2,14-dione
CID 159776826

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate?
The IUPAC name of (Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate (CID 143401223) is (Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate.
What is the SMILES notation for (Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate?
The canonical SMILES for (Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate is CCCC1C[C@H]1/C=C\CCCCCCC(=O)N1CCCC1C(C)=O.CCOC=O.COc1ccc2c(OC)cc(-c3nc(C(C)C)cs3)nc2c1.
What is the InChIKey of (Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate?
The InChIKey is ZLAKQXBORNEQME-PEDOJQFYSA-N. The full InChI is InChI=1S/C21H35NO2.C17H18N2O2S.C3H6O2/c1-3-11-18-16-19(18)12-8-6-4-5-7-9-14-21(24)22-15-10-13-20(22)17(2)23;1-10(2)15-9-22-17(19-15)14-8-16(21-4)12-6-5-11(20-3)7-13(12)18-14;1-2-5-3-4/h8,12,18-20H,3-7,9-11,13-16H2,1-2H3;5-10H,1-4H3;3H,2H2,1H3/b12-8-;;/t18?,19-,20?;;/m1../s1.
What are the key properties of (Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate?
(Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate has a molecular weight of 722.01 g/mol, XLogP of 9.58, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-acetylpyrrolidin-1-yl)-9-[(1R)-2-propylcyclopropyl]non-8-en-1-one;2-(4,7-dimethoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;ethyl formate is sourced from PubChem (CID 143401223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).