[(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C20H23N3O3 — CID 138002534

IUPAC[(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCO[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)c2cccc3ccncc23)C1
InChIInChI=1S/C20H23N3O3/c1-26-15-11-18(20(25)22-9-2-3-10-22)23(13-15)19(24)16-6-4-5-14-7-8-21-12-17(14)16/h4-8,12,15,18H,2-3,9-11,13H2,1H3/t15-,18-/m0/s1
InChIKeyNXMBSSXXJRTLLM-YJBOKZPZSA-N
MW353.42 g/mol
LogP2.09
Rot. Bonds3

About [(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 138002534) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID138002534
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name[(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCO[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)c2cccc3ccncc23)C1
InChIInChI=1S/C20H23N3O3/c1-26-15-11-18(20(25)22-9-2-3-10-22)23(13-15)19(24)16-6-4-5-14-7-8-21-12-17(14)16/h4-8,12,15,18H,2-3,9-11,13H2,1H3/t15-,18-/m0/s1
InChIKeyNXMBSSXXJRTLLM-YJBOKZPZSA-N
XLogP2.09
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4S)-1-(4-methoxybenzoyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198878
[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1,6-naphthyridin-4-yl)methanone
CID 128989461
[(2S,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-phenoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198448
(2S,4S)-N-(2,6-dimethyl-3-pyridinyl)-4-methoxy-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxamide
CID 154736035
[(2S,4S)-4-pyridin-3-yloxy-1-(quinoline-6-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198913
[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198924
(2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone
CID 166239852
2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 136574732
[(2S,4S)-1-(pyridine-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198917
[(2S,4S)-1-(furan-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198919
[(2S,4S)-1-(furan-3-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198873
[(2S,4S)-4-pyridin-3-yloxy-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198902

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 138002534) is [(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)c2cccc3ccncc23)C1.
What is the InChIKey of [(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NXMBSSXXJRTLLM-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-15-11-18(20(25)22-9-2-3-10-22)23(13-15)19(24)16-6-4-5-14-7-8-21-12-17(14)16/h4-8,12,15,18H,2-3,9-11,13H2,1H3/t15-,18-/m0/s1.
What are the key properties of [(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 353.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 138002534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).