N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one

C35H48N6O6S — CID 143960543

IUPACN-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one
SMILESC=CCCCCO[C@H](C)C(=O)N1CCCC1C(=O)NC1CC1.COc1ccc2c(=O)cc(-n3ccc(C)n3)[nH]c2c1.O=CNSC1CC1
InChIInChI=1S/C17H28N2O3.C14H13N3O2.C4H7NOS/c1-3-4-5-6-12-22-13(2)17(21)19-11-7-8-15(19)16(20)18-14-9-10-14;1-9-5-6-17(16-9)14-8-13(18)11-4-3-10(19-2)7-12(11)15-14;6-3-5-7-4-1-2-4/h3,13-15H,1,4-12H2,2H3,(H,18,20);3-8H,1-2H3,(H,15,18);3-4H,1-2H2,(H,5,6)/t13-,15?;;/m1../s1
InChIKeyDUXBQHATTAWVIN-RSZRSJCOSA-N
MW680.87 g/mol
LogP4.59
Rot. Bonds14

About N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one

N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one (PubChem CID 143960543) has the molecular formula C35H48N6O6S and a molecular weight of 680.87 g/mol. Its IUPAC name is N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one.

Molecular Properties

Compound NameN-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one
PubChem CID143960543
Molecular FormulaC35H48N6O6S
Molecular Weight680.87 g/mol
Exact Mass680.34
IUPAC NameN-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one
SMILESC=CCCCCO[C@H](C)C(=O)N1CCCC1C(=O)NC1CC1.COc1ccc2c(=O)cc(-n3ccc(C)n3)[nH]c2c1.O=CNSC1CC1
InChIInChI=1S/C17H28N2O3.C14H13N3O2.C4H7NOS/c1-3-4-5-6-12-22-13(2)17(21)19-11-7-8-15(19)16(20)18-14-9-10-14;1-9-5-6-17(16-9)14-8-13(18)11-4-3-10(19-2)7-12(11)15-14;6-3-5-7-4-1-2-4/h3,13-15H,1,4-12H2,2H3,(H,18,20);3-8H,1-2H3,(H,15,18);3-4H,1-2H2,(H,5,6)/t13-,15?;;/m1../s1
InChIKeyDUXBQHATTAWVIN-RSZRSJCOSA-N
XLogP4.59
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.87
LogP ≤ 54.59
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-(2-methylpyrazol-3-yl)-1H-quinolin-4-one
CID 143960560
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-[(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-[(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-(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
(2S)-2-but-3-enoxy-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 94806021
(2S)-N-cyclopropyl-1-non-8-enoylpyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;ethene
CID 143671394
N-cyclopropyl-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 134800399
(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 51071427
7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 143897617
N-cyclopropyl-1-[2-(3-fluorophenoxy)propanoyl]pyrrolidine-2-carboxamide
CID 86927916

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one?
The IUPAC name of 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) is N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one.
What is the SMILES notation for N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one?
The canonical SMILES for N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one is C=CCCCCO[C@H](C)C(=O)N1CCCC1C(=O)NC1CC1.COc1ccc2c(=O)cc(-n3ccc(C)n3)[nH]c2c1.O=CNSC1CC1.
What is the InChIKey of N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one?
The InChIKey is DUXBQHATTAWVIN-RSZRSJCOSA-N. The full InChI is InChI=1S/C17H28N2O3.C14H13N3O2.C4H7NOS/c1-3-4-5-6-12-22-13(2)17(21)19-11-7-8-15(19)16(20)18-14-9-10-14;1-9-5-6-17(16-9)14-8-13(18)11-4-3-10(19-2)7-12(11)15-14;6-3-5-7-4-1-2-4/h3,13-15H,1,4-12H2,2H3,(H,18,20);3-8H,1-2H3,(H,15,18);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-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one?
N-cyclopropyl-1-[(2R)-2-hex-5-enoxypropanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one has a molecular weight of 680.87 g/mol, XLogP of 4.59, 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-cyclopropylsulfanylformamide;7-methoxy-2-(3-methylpyrazol-1-yl)-1H-quinolin-4-one is sourced from PubChem (CID 143960543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).