1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate

C40H56N4O8S — CID 143643326

IUPAC1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate
SMILESCC(=O)N1CCCC1C(N)=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.NC(=O)C1C[C@H]1/C=C\CCCCCOc1ccccc1S.O.O.[H][H].[H][H]
InChIInChI=1S/C17H23NO2S.C16H13NO2.C7H12N2O2.2H2O.2H2/c18-17(19)14-12-13(14)8-4-2-1-3-7-11-20-15-9-5-6-10-16(15)21;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11;1-5(10)9-4-2-3-6(9)7(8)11;;;;/h4-6,8-10,13-14,21H,1-3,7,11-12H2,(H2,18,19);2-10H,1H3,(H,17,18);6H,2-4H2,1H3,(H2,8,11);2*1H2;2*1H/b8-4-;;;;;;/t13-,14?;;;;;;/m1....../s1
InChIKeyALWXDUYYSHZSOR-QNJGPOEPSA-N
MW752.98 g/mol
LogP5.12
Rot. Bonds12

About 1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate

1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate (PubChem CID 143643326) has the molecular formula C40H56N4O8S and a molecular weight of 752.98 g/mol. Its IUPAC name is 1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate.

Molecular Properties

Compound Name1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate
PubChem CID143643326
Molecular FormulaC40H56N4O8S
Molecular Weight752.98 g/mol
Exact Mass752.38
IUPAC Name1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate
SMILESCC(=O)N1CCCC1C(N)=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.NC(=O)C1C[C@H]1/C=C\CCCCCOc1ccccc1S.O.O.[H][H].[H][H]
InChIInChI=1S/C17H23NO2S.C16H13NO2.C7H12N2O2.2H2O.2H2/c18-17(19)14-12-13(14)8-4-2-1-3-7-11-20-15-9-5-6-10-16(15)21;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11;1-5(10)9-4-2-3-6(9)7(8)11;;;;/h4-6,8-10,13-14,21H,1-3,7,11-12H2,(H2,18,19);2-10H,1H3,(H,17,18);6H,2-4H2,1H3,(H2,8,11);2*1H2;2*1H/b8-4-;;;;;;/t13-,14?;;;;;;/m1....../s1
InChIKeyALWXDUYYSHZSOR-QNJGPOEPSA-N
XLogP5.12
TPSA220.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.98
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate?
The IUPAC name of 1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate (CID 143643326) is 1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate.
What is the SMILES notation for 1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate?
The canonical SMILES for 1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate is CC(=O)N1CCCC1C(N)=O.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.NC(=O)C1C[C@H]1/C=C\CCCCCOc1ccccc1S.O.O.[H][H].[H][H].
What is the InChIKey of 1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate?
The InChIKey is ALWXDUYYSHZSOR-QNJGPOEPSA-N. The full InChI is InChI=1S/C17H23NO2S.C16H13NO2.C7H12N2O2.2H2O.2H2/c18-17(19)14-12-13(14)8-4-2-1-3-7-11-20-15-9-5-6-10-16(15)21;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11;1-5(10)9-4-2-3-6(9)7(8)11;;;;/h4-6,8-10,13-14,21H,1-3,7,11-12H2,(H2,18,19);2-10H,1H3,(H,17,18);6H,2-4H2,1H3,(H2,8,11);2*1H2;2*1H/b8-4-;;;;;;/t13-,14?;;;;;;/m1....../s1.
What are the key properties of 1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate?
1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate has a molecular weight of 752.98 g/mol, XLogP of 5.12, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one;molecular hydrogen;(2S)-2-[(Z)-7-(2-sulfanylphenoxy)hept-1-enyl]cyclopropane-1-carboxamide;dihydrate is sourced from PubChem (CID 143643326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).