7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline

C21H22ClN3 — CID 25196516

IUPAC7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline
SMILESC[C@@H]1CCCN1CCc1cc2ccc(-c3ccncc3Cl)cc2cn1
InChIInChI=1S/C21H22ClN3/c1-15-3-2-9-25(15)10-7-19-12-16-4-5-17(11-18(16)13-24-19)20-6-8-23-14-21(20)22/h4-6,8,11-15H,2-3,7,9-10H2,1H3/t15-/m1/s1
InChIKeyZQHXHMQGLWLZPK-OAHLLOKOSA-N
MW351.88 g/mol
LogP4.98
Rot. Bonds4

About 7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline

7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline (PubChem CID 25196516) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline.

Molecular Properties

Compound Name7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline
PubChem CID25196516
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline
SMILESC[C@@H]1CCCN1CCc1cc2ccc(-c3ccncc3Cl)cc2cn1
InChIInChI=1S/C21H22ClN3/c1-15-3-2-9-25(15)10-7-19-12-16-4-5-17(11-18(16)13-24-19)20-6-8-23-14-21(20)22/h4-6,8,11-15H,2-3,7,9-10H2,1H3/t15-/m1/s1
InChIKeyZQHXHMQGLWLZPK-OAHLLOKOSA-N
XLogP4.98
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline?
The IUPAC name of 7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline (CID 25196516) is 7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline.
What is the SMILES notation for 7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline?
The canonical SMILES for 7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline is C[C@@H]1CCCN1CCc1cc2ccc(-c3ccncc3Cl)cc2cn1.
What is the InChIKey of 7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline?
The InChIKey is ZQHXHMQGLWLZPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClN3/c1-15-3-2-9-25(15)10-7-19-12-16-4-5-17(11-18(16)13-24-19)20-6-8-23-14-21(20)22/h4-6,8,11-15H,2-3,7,9-10H2,1H3/t15-/m1/s1.
What are the key properties of 7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline?
7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline has a molecular weight of 351.88 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline is sourced from PubChem (CID 25196516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).