isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate

C22H22N2O2 — CID 59825511

IUPACisoquinolin-3-yl 4-benzylpiperidine-1-carboxylate
SMILESO=C(Oc1cc2ccccc2cn1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H22N2O2/c25-22(26-21-15-19-8-4-5-9-20(19)16-23-21)24-12-10-18(11-13-24)14-17-6-2-1-3-7-17/h1-9,15-16,18H,10-14H2
InChIKeyNQZAALOKNUZVGM-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.69
Rot. Bonds3

About isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate

isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate (PubChem CID 59825511) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameisoquinolin-3-yl 4-benzylpiperidine-1-carboxylate
PubChem CID59825511
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Nameisoquinolin-3-yl 4-benzylpiperidine-1-carboxylate
SMILESO=C(Oc1cc2ccccc2cn1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H22N2O2/c25-22(26-21-15-19-8-4-5-9-20(19)16-23-21)24-12-10-18(11-13-24)14-17-6-2-1-3-7-17/h1-9,15-16,18H,10-14H2
InChIKeyNQZAALOKNUZVGM-UHFFFAOYSA-N
XLogP4.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
(1-acetylnaphthalen-2-yl) 4-benzylpiperidine-1-carboxylate
CID 11625234
methyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110754151
1-chloropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 154187769
4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
CID 24892821
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
phenyl 4-[[4-(1-aminoethenyl)phenyl]methyl]piperidine-1-carboxylate
CID 89198381
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931

Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate?
The IUPAC name of isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate (CID 59825511) is isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate.
What is the SMILES notation for isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate?
The canonical SMILES for isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate is O=C(Oc1cc2ccccc2cn1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate?
The InChIKey is NQZAALOKNUZVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-22(26-21-15-19-8-4-5-9-20(19)16-23-21)24-12-10-18(11-13-24)14-17-6-2-1-3-7-17/h1-9,15-16,18H,10-14H2.
What are the key properties of isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate?
isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate is sourced from PubChem (CID 59825511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).