4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline

C19H26N2 — CID 117454055

IUPAC4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline
SMILESCC(C)(C)c1cncc2cc(CC3CCCCN3)ccc12
InChIInChI=1S/C19H26N2/c1-19(2,3)18-13-20-12-15-10-14(7-8-17(15)18)11-16-6-4-5-9-21-16/h7-8,10,12-13,16,21H,4-6,9,11H2,1-3H3
InChIKeyZLYRLVRKEIETDD-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.22
Rot. Bonds2

About 4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline

4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline (PubChem CID 117454055) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline.

Molecular Properties

Compound Name4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline
PubChem CID117454055
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline
SMILESCC(C)(C)c1cncc2cc(CC3CCCCN3)ccc12
InChIInChI=1S/C19H26N2/c1-19(2,3)18-13-20-12-15-10-14(7-8-17(15)18)11-16-6-4-5-9-21-16/h7-8,10,12-13,16,21H,4-6,9,11H2,1-3H3
InChIKeyZLYRLVRKEIETDD-UHFFFAOYSA-N
XLogP4.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline
CID 117474742
4-tert-butyl-7-piperidin-2-ylisoquinoline
CID 117424916
2-tert-butyl-6-(piperidin-2-ylmethyl)-1H-benzimidazole
CID 117431689
(2S)-2-(naphthalen-2-ylmethyl)piperidine
CID 94603397
5-(piperidin-2-ylmethyl)-1,2-benzoxazole
CID 117308308
6-(piperidin-2-ylmethyl)-1,2-benzoxazole
CID 117308307
2-[(2-methyl-1-benzofuran-5-yl)methyl]piperidine
CID 117331068
2-[(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)methyl]piperidine
CID 117372167
(2R)-2-[(4-methylphenyl)methyl]piperidine
CID 7048103
4-tert-butyl-5-(piperidin-2-ylmethyl)-1,2-oxazole
CID 115033595
2-methyl-6-(piperidin-2-ylmethyl)-1,3-benzoxazole
CID 82495132
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperidine
CID 117360963

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline?
The IUPAC name of 4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline (CID 117454055) is 4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline.
What is the SMILES notation for 4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline?
The canonical SMILES for 4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline is CC(C)(C)c1cncc2cc(CC3CCCCN3)ccc12.
What is the InChIKey of 4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline?
The InChIKey is ZLYRLVRKEIETDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-19(2,3)18-13-20-12-15-10-14(7-8-17(15)18)11-16-6-4-5-9-21-16/h7-8,10,12-13,16,21H,4-6,9,11H2,1-3H3.
What are the key properties of 4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline?
4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline has a molecular weight of 282.43 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline is sourced from PubChem (CID 117454055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).