4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide

C31H39FN4O7S — CID 123166410

IUPAC4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide
SMILESCC=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)c(F)cc23)CN1C(=O)CC(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C31H39FN4O7S/c1-6-7-20-16-31(20,29(39)35-44(40,41)30(4)9-10-30)34-27(38)24-14-21(17-36(24)26(37)12-18(2)3)43-28-22-15-23(32)25(42-5)13-19(22)8-11-33-28/h6-8,11,13,15,18,20-21,24H,9-10,12,14,16-17H2,1-5H3,(H,34,38)(H,35,39)
InChIKeyVIECQZLIXDHPLM-UHFFFAOYSA-N
MW630.74 g/mol
LogP3.23
Rot. Bonds11

About 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide

4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 123166410) has the molecular formula C31H39FN4O7S and a molecular weight of 630.74 g/mol. Its IUPAC name is 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide
PubChem CID123166410
Molecular FormulaC31H39FN4O7S
Molecular Weight630.74 g/mol
Exact Mass630.25
IUPAC Name4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide
SMILESCC=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)c(F)cc23)CN1C(=O)CC(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C31H39FN4O7S/c1-6-7-20-16-31(20,29(39)35-44(40,41)30(4)9-10-30)34-27(38)24-14-21(17-36(24)26(37)12-18(2)3)43-28-22-15-23(32)25(42-5)13-19(22)8-11-33-28/h6-8,11,13,15,18,20-21,24H,9-10,12,14,16-17H2,1-5H3,(H,34,38)(H,35,39)
InChIKeyVIECQZLIXDHPLM-UHFFFAOYSA-N
XLogP3.23
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58593735
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 90117987
1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 91141000
tert-butyl (2S,4R)-4-(1-chloro-6-methoxyisoquinolin-7-yl)oxy-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 157085454
1-(3,3-dimethylbutanoyl)-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 90955257
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897
[1-[2-[[2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 160738174
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 68613134
[(2R)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-cyclopentylcarbamate
CID 58691004
(2-methoxyphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593607
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59423485

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide (CID 123166410) is 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide is CC=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)c(F)cc23)CN1C(=O)CC(C)C)C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is VIECQZLIXDHPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O7S/c1-6-7-20-16-31(20,29(39)35-44(40,41)30(4)9-10-30)34-27(38)24-14-21(17-36(24)26(37)12-18(2)3)43-28-22-15-23(32)25(42-5)13-19(22)8-11-33-28/h6-8,11,13,15,18,20-21,24H,9-10,12,14,16-17H2,1-5H3,(H,34,38)(H,35,39).
What are the key properties of 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide?
4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 630.74 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123166410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).