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

C36H49N5O7S2 — CID 143960578

IUPACN-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
SMILESC=CCCCCO[C@H](C)C(=O)N1CCCC1C(=O)NC1CC1.COc1ccc2c(=O)cc(-c3nc(C)cs3)[nH]c2c1C.O=CNS(=O)C1CC1
InChIInChI=1S/C17H28N2O3.C15H14N2O2S.C4H7NO2S/c1-3-4-5-6-12-22-13(2)17(21)19-11-7-8-15(19)16(20)18-14-9-10-14;1-8-7-20-15(16-8)11-6-12(18)10-4-5-13(19-3)9(2)14(10)17-11;6-3-5-8(7)4-1-2-4/h3,13-15H,1,4-12H2,2H3,(H,18,20);4-7H,1-3H3,(H,17,18);3-4H,1-2H2,(H,5,6)/t13-,15?;;/m1../s1
InChIKeyZXTIXDHIVSIPDK-RSZRSJCOSA-N
MW727.95 g/mol
LogP4.85
Rot. Bonds14

About 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

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 (PubChem CID 143960578) has the molecular formula C36H49N5O7S2 and a molecular weight of 727.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID143960578
Molecular FormulaC36H49N5O7S2
Molecular Weight727.95 g/mol
Exact Mass727.31
IUPAC NameN-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
SMILESC=CCCCCO[C@H](C)C(=O)N1CCCC1C(=O)NC1CC1.COc1ccc2c(=O)cc(-c3nc(C)cs3)[nH]c2c1C.O=CNS(=O)C1CC1
InChIInChI=1S/C17H28N2O3.C15H14N2O2S.C4H7NO2S/c1-3-4-5-6-12-22-13(2)17(21)19-11-7-8-15(19)16(20)18-14-9-10-14;1-8-7-20-15(16-8)11-6-12(18)10-4-5-13(19-3)9(2)14(10)17-11;6-3-5-8(7)4-1-2-4/h3,13-15H,1,4-12H2,2H3,(H,18,20);4-7H,1-3H3,(H,17,18);3-4H,1-2H2,(H,5,6)/t13-,15?;;/m1../s1
InChIKeyZXTIXDHIVSIPDK-RSZRSJCOSA-N
XLogP4.85
TPSA159.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.95
LogP ≤ 54.85
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-cyclopropylsulfanylformamide;ethane;7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-quinolin-4-one
CID 143960477
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
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-(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;N-cyclopropylsulfanylformamide;ethane;7-methoxy-8-methyl-2-(2-methylpyrazol-3-yl)-1H-quinolin-4-one
CID 143960560
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
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
(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-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-[(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
(2S)-1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;6-methoxy-5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-2H-isoquinolin-1-one
CID 143897972
(2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 94806021

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCCO[C@H](C)C(=O)N1CCCC1C(=O)NC1CC1.COc1ccc2c(=O)cc(-c3nc(C)cs3)[nH]c2c1C.O=CNS(=O)C1CC1.
What is the InChIKey of 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?
The InChIKey is ZXTIXDHIVSIPDK-RSZRSJCOSA-N. The full InChI is InChI=1S/C17H28N2O3.C15H14N2O2S.C4H7NO2S/c1-3-4-5-6-12-22-13(2)17(21)19-11-7-8-15(19)16(20)18-14-9-10-14;1-8-7-20-15(16-8)11-6-12(18)10-4-5-13(19-3)9(2)14(10)17-11;6-3-5-8(7)4-1-2-4/h3,13-15H,1,4-12H2,2H3,(H,18,20);4-7H,1-3H3,(H,17,18);3-4H,1-2H2,(H,5,6)/t13-,15?;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 727.95 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143960578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).