4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline

C17H22N2 — CID 104504841

IUPAC4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline
SMILESCC(C)CC1NCCC1c1cncc2ccccc12
InChIInChI=1S/C17H22N2/c1-12(2)9-17-15(7-8-19-17)16-11-18-10-13-5-3-4-6-14(13)16/h3-6,10-12,15,17,19H,7-9H2,1-2H3
InChIKeyMBZPJBGWMBSXFD-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.73
Rot. Bonds3

About 4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline

4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline (PubChem CID 104504841) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline.

Molecular Properties

Compound Name4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline
PubChem CID104504841
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline
SMILESCC(C)CC1NCCC1c1cncc2ccccc12
InChIInChI=1S/C17H22N2/c1-12(2)9-17-15(7-8-19-17)16-11-18-10-13-5-3-4-6-14(13)16/h3-6,10-12,15,17,19H,7-9H2,1-2H3
InChIKeyMBZPJBGWMBSXFD-UHFFFAOYSA-N
XLogP3.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-phenylpyrrolidin-3-yl)isoquinoline
CID 104504840
(2S,3R)-2-(2-methylpropyl)-3-phenylpyrrolidine
CID 101397686
(2S,3S)-2-(2-methylpropyl)-3-phenylpyrrolidine
CID 101397684
N-[(2-isoquinolin-4-ylcyclobutyl)methyl]ethanamine
CID 81016883
2-isoquinolin-4-ylcyclopentan-1-amine
CID 63938433
2-isoquinolin-4-ylcyclohexan-1-amine
CID 63938244
3-(4-chlorophenyl)-2-(2-methylpropyl)pyrrolidine
CID 62763269
8-[3-(2-methylpropyl)piperidin-4-yl]isoquinoline
CID 138572820
4-(2-ethylpyrrolidin-3-yl)quinoline
CID 63868928
4-cyclohexylisoquinoline
CID 21394649
1-cyclopropyl-5-[2-(2-methylpropyl)pyrrolidin-3-yl]imidazole
CID 66142285
4-isoquinolin-4-ylcyclohexan-1-amine
CID 83261369

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline?
The IUPAC name of 4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline (CID 104504841) is 4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline.
What is the SMILES notation for 4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline?
The canonical SMILES for 4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline is CC(C)CC1NCCC1c1cncc2ccccc12.
What is the InChIKey of 4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline?
The InChIKey is MBZPJBGWMBSXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-12(2)9-17-15(7-8-19-17)16-11-18-10-13-5-3-4-6-14(13)16/h3-6,10-12,15,17,19H,7-9H2,1-2H3.
What are the key properties of 4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline?
4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline has a molecular weight of 254.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropyl)pyrrolidin-3-yl]isoquinoline is sourced from PubChem (CID 104504841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).