3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid

C21H27N3O4 — CID 146233117

IUPAC3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid
SMILESCC(OC(C)(C)C)N1CC[C@H](C(=O)Nc2cc3cc(C(=O)O)ccc3cn2)C1
InChIInChI=1S/C21H27N3O4/c1-13(28-21(2,3)4)24-8-7-16(12-24)19(25)23-18-10-17-9-14(20(26)27)5-6-15(17)11-22-18/h5-6,9-11,13,16H,7-8,12H2,1-4H3,(H,26,27)(H,22,23,25)/t13?,16-/m0/s1
InChIKeyCNACGNUTOLWCDG-VYIIXAMBSA-N
MW385.46 g/mol
LogP3.35
Rot. Bonds5

About 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid

3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid (PubChem CID 146233117) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid
PubChem CID146233117
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid
SMILESCC(OC(C)(C)C)N1CC[C@H](C(=O)Nc2cc3cc(C(=O)O)ccc3cn2)C1
InChIInChI=1S/C21H27N3O4/c1-13(28-21(2,3)4)24-8-7-16(12-24)19(25)23-18-10-17-9-14(20(26)27)5-6-15(17)11-22-18/h5-6,9-11,13,16H,7-8,12H2,1-4H3,(H,26,27)(H,22,23,25)/t13?,16-/m0/s1
InChIKeyCNACGNUTOLWCDG-VYIIXAMBSA-N
XLogP3.35
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid with MolForge

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Related Compounds

(3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 118980630
3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide
CID 118980660
2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid
CID 166687824
1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702458
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
N-isoquinolin-3-yl-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166280089
N-methyl-5-[3-[(1-methylpiperidine-4-carbonyl)amino]isoquinolin-6-yl]pyridine-3-carboxamide
CID 138586300
N-[6-[(Z)-1-ethenylsulfanylprop-1-enyl]isoquinolin-3-yl]-1-(2-fluoro-2-methylpropyl)piperidine-4-carboxamide
CID 166954977
1-acetyl-N-[6-(azet-3-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 143569882
2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687833
2-[4-[(5-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]propanoic acid
CID 119924327
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(1,3-oxazol-2-ylmethyl)piperidine-4-carboxamide
CID 166702207

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid?
The IUPAC name of 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid (CID 146233117) is 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid?
The canonical SMILES for 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid is CC(OC(C)(C)C)N1CC[C@H](C(=O)Nc2cc3cc(C(=O)O)ccc3cn2)C1.
What is the InChIKey of 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid?
The InChIKey is CNACGNUTOLWCDG-VYIIXAMBSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(28-21(2,3)4)24-8-7-16(12-24)19(25)23-18-10-17-9-14(20(26)27)5-6-15(17)11-22-18/h5-6,9-11,13,16H,7-8,12H2,1-4H3,(H,26,27)(H,22,23,25)/t13?,16-/m0/s1.
What are the key properties of 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid?
3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 146233117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).