8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid

C20H19N3O2 — CID 167757046

IUPAC8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid
SMILESCN1CCC[C@H]1c1cncc(-c2cccc3cc(C(=O)O)ncc23)c1
InChIInChI=1S/C20H19N3O2/c1-23-7-3-6-19(23)15-8-14(10-21-11-15)16-5-2-4-13-9-18(20(24)25)22-12-17(13)16/h2,4-5,8-12,19H,3,6-7H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyLOLRQQUTRLBJBZ-IBGZPJMESA-N
MW333.39 g/mol
LogP3.76
Rot. Bonds3

About 8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid

8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid (PubChem CID 167757046) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid
PubChem CID167757046
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid
SMILESCN1CCC[C@H]1c1cncc(-c2cccc3cc(C(=O)O)ncc23)c1
InChIInChI=1S/C20H19N3O2/c1-23-7-3-6-19(23)15-8-14(10-21-11-15)16-5-2-4-13-9-18(20(24)25)22-12-17(13)16/h2,4-5,8-12,19H,3,6-7H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyLOLRQQUTRLBJBZ-IBGZPJMESA-N
XLogP3.76
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid?
The IUPAC name of 8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid (CID 167757046) is 8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid is CN1CCC[C@H]1c1cncc(-c2cccc3cc(C(=O)O)ncc23)c1.
What is the InChIKey of 8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid?
The InChIKey is LOLRQQUTRLBJBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19N3O2/c1-23-7-3-6-19(23)15-8-14(10-21-11-15)16-5-2-4-13-9-18(20(24)25)22-12-17(13)16/h2,4-5,8-12,19H,3,6-7H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid?
8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 167757046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).