[1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C19H21ClN4O6 — CID 123867764

IUPAC[1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESCOc1cnc(OC2CC(C(N)=O)N(C(=O)C(C)NC(=O)O)C2)c2cc(Cl)ccc12
InChIInChI=1S/C19H21ClN4O6/c1-9(23-19(27)28)18(26)24-8-11(6-14(24)16(21)25)30-17-13-5-10(20)3-4-12(13)15(29-2)7-22-17/h3-5,7,9,11,14,23H,6,8H2,1-2H3,(H2,21,25)(H,27,28)
InChIKeyQTUBTEYEWVTDGO-UHFFFAOYSA-N
MW436.85 g/mol
LogP1.39
Rot. Bonds6

About [1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

[1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 123867764) has the molecular formula C19H21ClN4O6 and a molecular weight of 436.85 g/mol. Its IUPAC name is [1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID123867764
Molecular FormulaC19H21ClN4O6
Molecular Weight436.85 g/mol
Exact Mass436.11
IUPAC Name[1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESCOc1cnc(OC2CC(C(N)=O)N(C(=O)C(C)NC(=O)O)C2)c2cc(Cl)ccc12
InChIInChI=1S/C19H21ClN4O6/c1-9(23-19(27)28)18(26)24-8-11(6-14(24)16(21)25)30-17-13-5-10(20)3-4-12(13)15(29-2)7-22-17/h3-5,7,9,11,14,23H,6,8H2,1-2H3,(H2,21,25)(H,27,28)
InChIKeyQTUBTEYEWVTDGO-UHFFFAOYSA-N
XLogP1.39
TPSA144.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 163863629
1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 140542613
(2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide
CID 87334023
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[(2S)-3-methyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
CID 89043025
(2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one
CID 143879839
(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
CID 70863642
(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 161380194
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 89042911
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
CID 59423492
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59423471
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 89132487
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide
CID 89042941

Frequently Asked Questions

What is the IUPAC name of [1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 123867764) is [1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is COc1cnc(OC2CC(C(N)=O)N(C(=O)C(C)NC(=O)O)C2)c2cc(Cl)ccc12.
What is the InChIKey of [1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is QTUBTEYEWVTDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O6/c1-9(23-19(27)28)18(26)24-8-11(6-14(24)16(21)25)30-17-13-5-10(20)3-4-12(13)15(29-2)7-22-17/h3-5,7,9,11,14,23H,6,8H2,1-2H3,(H2,21,25)(H,27,28).
What are the key properties of [1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
[1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 436.85 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 123867764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).