N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one

C39H55N5O7S2 — CID 143960457

IUPACN-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
SMILESC=CCCCCOC(C)(C)C(=O)N1CCCC1C(=O)NC1CC1.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C.O=CNS(=O)C1CC1
InChIInChI=1S/C18H30N2O3.C17H18N2O2S.C4H7NO2S/c1-4-5-6-7-13-23-18(2,3)17(22)20-12-8-9-15(20)16(21)19-14-10-11-14;1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12;6-3-5-8(7)4-1-2-4/h4,14-15H,1,5-13H2,2-3H3,(H,19,21);5-9H,1-4H3,(H,18,20);3-4H,1-2H2,(H,5,6)
InChIKeyKEBNYWLNCBDGFF-UHFFFAOYSA-N
MW770.03 g/mol
LogP6.06
Rot. Bonds15

About N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one

N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one (PubChem CID 143960457) has the molecular formula C39H55N5O7S2 and a molecular weight of 770.03 g/mol. Its IUPAC name is N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one.

Molecular Properties

Compound NameN-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
PubChem CID143960457
Molecular FormulaC39H55N5O7S2
Molecular Weight770.03 g/mol
Exact Mass769.35
IUPAC NameN-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
SMILESC=CCCCCOC(C)(C)C(=O)N1CCCC1C(=O)NC1CC1.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C.O=CNS(=O)C1CC1
InChIInChI=1S/C18H30N2O3.C17H18N2O2S.C4H7NO2S/c1-4-5-6-7-13-23-18(2,3)17(22)20-12-8-9-15(20)16(21)19-14-10-11-14;1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12;6-3-5-8(7)4-1-2-4/h4,14-15H,1,5-13H2,2-3H3,(H,19,21);5-9H,1-4H3,(H,18,20);3-4H,1-2H2,(H,5,6)
InChIKeyKEBNYWLNCBDGFF-UHFFFAOYSA-N
XLogP6.06
TPSA159.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.03
LogP ≤ 56.06
H-Bond Donors ≤ 53
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

N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one
CID 143960578
N-cyclopropyl-1-(2-hex-5-enoxyacetyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;ethane
CID 143960577
N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;ethane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;N-phenylsulfanylformamide
CID 143960566
N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;ethane;7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-quinolin-4-one
CID 143960477
7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143977735
N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;ethane;7-methoxy-8-methyl-2-(2-methylpyrazol-3-yl)-1H-quinolin-4-one
CID 143960560
(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
N-[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfanylcarbamoyl]cyclopropyl]-1-methylpyrrolidine-2-carboxamide;2-(3-fluoroanilino)acetaldehyde;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-methylpropane
CID 143977777
N-cyclopropylsulfonylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;N-[(1R,2S)-2-[(E)-6-[methyl(nitroso)amino]hex-1-enyl]cyclopropyl]cyclopentanecarboxamide
CID 145448986
N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one
CID 143960543
N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide
CID 91010683
[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl] N-tert-butylcarbamate
CID 67992140

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?
The IUPAC name of N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one (CID 143960457) is N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one.
What is the SMILES notation for N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?
The canonical SMILES for N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one is C=CCCCCOC(C)(C)C(=O)N1CCCC1C(=O)NC1CC1.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C.O=CNS(=O)C1CC1.
What is the InChIKey of N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?
The InChIKey is KEBNYWLNCBDGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3.C17H18N2O2S.C4H7NO2S/c1-4-5-6-7-13-23-18(2,3)17(22)20-12-8-9-15(20)16(21)19-14-10-11-14;1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12;6-3-5-8(7)4-1-2-4/h4,14-15H,1,5-13H2,2-3H3,(H,19,21);5-9H,1-4H3,(H,18,20);3-4H,1-2H2,(H,5,6).
What are the key properties of N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?
N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one has a molecular weight of 770.03 g/mol, XLogP of 6.06, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-(2-hex-5-enoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;N-cyclopropylsulfinylformamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one is sourced from PubChem (CID 143960457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).