[(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone

C19H22N4O2 — CID 44443298

IUPAC[(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESC1CCN(C1)C(=O)[C@@H]2CN(C[C@@H]2N)C(=O)C3=CC4=CC=CC=C4C=N3
InChIInChI=1S/C19H22N4O2/c20-16-12-23(11-15(16)18(24)22-7-3-4-8-22)19(25)17-9-13-5-1-2-6-14(13)10-21-17/h1-2,5-6,9-10,15-16H,3-4,7-8,11-12,20H2/t15-,16+/m1/s1
InChIKeyGDAWAZUHXHQFEX-CVEARBPZSA-N
MW338.40 g/mol
LogP1.30
Rot. Bonds2

About [(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone

[(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone (PubChem CID 44443298) has the molecular formula C19H22N4O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone
PubChem CID44443298
Molecular FormulaC19H22N4O2
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESC1CCN(C1)C(=O)[C@@H]2CN(C[C@@H]2N)C(=O)C3=CC4=CC=CC=C4C=N3
InChIInChI=1S/C19H22N4O2/c20-16-12-23(11-15(16)18(24)22-7-3-4-8-22)19(25)17-9-13-5-1-2-6-14(13)10-21-17/h1-2,5-6,9-10,15-16H,3-4,7-8,11-12,20H2/t15-,16+/m1/s1
InChIKeyGDAWAZUHXHQFEX-CVEARBPZSA-N
XLogP1.30
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity520

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine
CID 24752844
(S)-N-(2-(2-Cyanopyrrolidine-1-yl)-2-oxoethyl)-6-fluoroquinoline-4-carboxamide
CID 71667229
[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 44512892
N-[2-[(2S)-2-[2-(cyclopropylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 156869962
N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 156869976
N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
CID 164611848
N-[2-oxo-2-[(2S)-2-[2-oxo-2-(2-phenylethylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
CID 164620467
N-[2-[(2S)-2-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164623687
tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate
CID 164628984
5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methylpyridine-2-carboxamide
CID 166021938
N-[(1s)-2-Amino-1-Phenylethyl]-2-[(4s)-7-(2-Fluoro-4-Pyridinyl)-1-Oxo-1,2,3,4-Tetrahydropyrrolo[1,2-A]pyrazin-4-Yl]acetamide
CID 72696912
3-(2-Methyl-1-oxo-1,2-dihydroisoquinolin-4-YL)-1-[(pyridin-2-YL)methyl]urea
CID 20910140

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone?
The IUPAC name of [(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone (CID 44443298) is [(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone?
The canonical SMILES for [(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone is C1CCN(C1)C(=O)[C@@H]2CN(C[C@@H]2N)C(=O)C3=CC4=CC=CC=C4C=N3.
What is the InChIKey of [(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone?
The InChIKey is GDAWAZUHXHQFEX-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22N4O2/c20-16-12-23(11-15(16)18(24)22-7-3-4-8-22)19(25)17-9-13-5-1-2-6-14(13)10-21-17/h1-2,5-6,9-10,15-16H,3-4,7-8,11-12,20H2/t15-,16+/m1/s1.
What are the key properties of [(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone?
[(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone has a molecular weight of 338.40 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-amino-1-(isoquinoline-3-carbonyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone is sourced from PubChem (CID 44443298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).