(4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C23H29N5O5 — CID 163757402

IUPAC(4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3CC(C(N)=O)N(C(=O)CNC(=O)NC4CCCC4)C3)nccc2c1
InChIInChI=1S/C23H29N5O5/c1-32-16-6-7-18-14(10-16)8-9-25-22(18)33-17-11-19(21(24)30)28(13-17)20(29)12-26-23(31)27-15-4-2-3-5-15/h6-10,15,17,19H,2-5,11-13H2,1H3,(H2,24,30)(H2,26,27,31)/t17-,19?/m1/s1
InChIKeyLVGGLPIQFFTJHW-DUSLRRAJSA-N
MW455.52 g/mol
LogP1.32
Rot. Bonds7

About (4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 163757402) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is (4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
PubChem CID163757402
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name(4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3CC(C(N)=O)N(C(=O)CNC(=O)NC4CCCC4)C3)nccc2c1
InChIInChI=1S/C23H29N5O5/c1-32-16-6-7-18-14(10-16)8-9-25-22(18)33-17-11-19(21(24)30)28(13-17)20(29)12-26-23(31)27-15-4-2-3-5-15/h6-10,15,17,19H,2-5,11-13H2,1H3,(H2,24,30)(H2,26,27,31)/t17-,19?/m1/s1
InChIKeyLVGGLPIQFFTJHW-DUSLRRAJSA-N
XLogP1.32
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 68736981
[(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
1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea
CID 60541219
tert-butyl (4R)-2-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 89043016
1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone
CID 144619719
N-cyclopentyl-6-methoxyisoquinolin-1-amine
CID 106537185
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549613
methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 44550330
tert-butyl (2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 58558715
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 87150805
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58593791

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 163757402) is (4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3CC(C(N)=O)N(C(=O)CNC(=O)NC4CCCC4)C3)nccc2c1.
What is the InChIKey of (4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is LVGGLPIQFFTJHW-DUSLRRAJSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-32-16-6-7-18-14(10-16)8-9-25-22(18)33-17-11-19(21(24)30)28(13-17)20(29)12-26-23(31)27-15-4-2-3-5-15/h6-10,15,17,19H,2-5,11-13H2,1H3,(H2,24,30)(H2,26,27,31)/t17-,19?/m1/s1.
What are the key properties of (4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
(4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163757402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).