7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide

C45H52F3N5O7S — CID 143897778

IUPAC7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)C2CC2/C=C\CCCCC[C@H](Nc2cccc(C(F)(F)F)c2)C(=O)N2CCC[C@H]2C(N)=O)CC1.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C29H39F3N4O5S.C16H13NO2/c1-28(14-15-28)42(40,41)35-26(38)22-17-19(22)9-5-3-2-4-6-12-23(27(39)36-16-8-13-24(36)25(33)37)34-21-11-7-10-20(18-21)29(30,31)32;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h5,7,9-11,18-19,22-24,34H,2-4,6,8,12-17H2,1H3,(H2,33,37)(H,35,38);2-10H,1H3,(H,17,18)/b9-5-;/t19?,22?,23-,24-;/m0./s1
InChIKeyNWQRMVQLVQZWRP-VDMTWUNISA-N
MW864.00 g/mol
LogP7.31
Rot. Bonds16

About 7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide

7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide (PubChem CID 143897778) has the molecular formula C45H52F3N5O7S and a molecular weight of 864.00 g/mol. Its IUPAC name is 7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
PubChem CID143897778
Molecular FormulaC45H52F3N5O7S
Molecular Weight864.00 g/mol
Exact Mass863.35
IUPAC Name7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)C2CC2/C=C\CCCCC[C@H](Nc2cccc(C(F)(F)F)c2)C(=O)N2CCC[C@H]2C(N)=O)CC1.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C29H39F3N4O5S.C16H13NO2/c1-28(14-15-28)42(40,41)35-26(38)22-17-19(22)9-5-3-2-4-6-12-23(27(39)36-16-8-13-24(36)25(33)37)34-21-11-7-10-20(18-21)29(30,31)32;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h5,7,9-11,18-19,22-24,34H,2-4,6,8,12-17H2,1H3,(H2,33,37)(H,35,38);2-10H,1H3,(H,17,18)/b9-5-;/t19?,22?,23-,24-;/m0./s1
InChIKeyNWQRMVQLVQZWRP-VDMTWUNISA-N
XLogP7.31
TPSA180.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.00
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831628
(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831499
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
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831513
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
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 143897432
1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one
CID 143643457
4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 123341967
3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide
CID 143897417
1-[2-(3,4-difluoroanilino)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 77424658
[5-carbamoyl-1-[9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 123142430
tert-butyl N-[(2S,8R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-8-methyl-9-[(1R,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxononan-2-yl]carbamate
CID 70902858

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide (CID 143897778) is 7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide is CC1(S(=O)(=O)NC(=O)C2CC2/C=C\CCCCC[C@H](Nc2cccc(C(F)(F)F)c2)C(=O)N2CCC[C@H]2C(N)=O)CC1.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is NWQRMVQLVQZWRP-VDMTWUNISA-N. The full InChI is InChI=1S/C29H39F3N4O5S.C16H13NO2/c1-28(14-15-28)42(40,41)35-26(38)22-17-19(22)9-5-3-2-4-6-12-23(27(39)36-16-8-13-24(36)25(33)37)34-21-11-7-10-20(18-21)29(30,31)32;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h5,7,9-11,18-19,22-24,34H,2-4,6,8,12-17H2,1H3,(H2,33,37)(H,35,38);2-10H,1H3,(H,17,18)/b9-5-;/t19?,22?,23-,24-;/m0./s1.
What are the key properties of 7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide?
7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 864.00 g/mol, XLogP of 7.31, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143897778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).