methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate

C26H30N2O2 — CID 177029777

IUPACmethyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(Cc2cc(CN3CCCCC3)cc3ccncc23)c1
InChIInChI=1S/C26H30N2O2/c1-30-26(29)9-8-20-6-5-7-21(14-20)15-24-17-22(19-28-12-3-2-4-13-28)16-23-10-11-27-18-25(23)24/h5-7,10-11,14,16-18H,2-4,8-9,12-13,15,19H2,1H3
InChIKeyNTKDPBFWFOOFSQ-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.92
Rot. Bonds7

About methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate

methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate (PubChem CID 177029777) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate
PubChem CID177029777
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Namemethyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(Cc2cc(CN3CCCCC3)cc3ccncc23)c1
InChIInChI=1S/C26H30N2O2/c1-30-26(29)9-8-20-6-5-7-21(14-20)15-24-17-22(19-28-12-3-2-4-13-28)16-23-10-11-27-18-25(23)24/h5-7,10-11,14,16-18H,2-4,8-9,12-13,15,19H2,1H3
InChIKeyNTKDPBFWFOOFSQ-UHFFFAOYSA-N
XLogP4.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177030713
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029761
2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate
CID 177030423
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate
CID 91339483
3-(3-methoxyphenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
CID 91838188
methyl 3-(5H-pyrido[4,3-b]indol-8-yl)propanoate
CID 116985874
3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
CID 34453729
[1-[[3-(3-methoxybut-3-enyl)phenyl]methyl]-2,7-naphthyridin-3-yl]methanol
CID 177150375
methyl 2-[4-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 71405548
3-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131933215
methyl 3-pyridin-4-ylpropanoate
CID 3704115

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate (CID 177029777) is methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate is COC(=O)CCc1cccc(Cc2cc(CN3CCCCC3)cc3ccncc23)c1.
What is the InChIKey of methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate?
The InChIKey is NTKDPBFWFOOFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-30-26(29)9-8-20-6-5-7-21(14-20)15-24-17-22(19-28-12-3-2-4-13-28)16-23-10-11-27-18-25(23)24/h5-7,10-11,14,16-18H,2-4,8-9,12-13,15,19H2,1H3.
What are the key properties of methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate?
methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate has a molecular weight of 402.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 177029777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).