N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine

C25H30ClN3O2 — CID 67401024

IUPACN-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
SMILESCCOc1cc(CN2CCC(Nc3nccc4ccccc34)CC2)cc(OCC)c1Cl
InChIInChI=1S/C25H30ClN3O2/c1-3-30-22-15-18(16-23(24(22)26)31-4-2)17-29-13-10-20(11-14-29)28-25-21-8-6-5-7-19(21)9-12-27-25/h5-9,12,15-16,20H,3-4,10-11,13-14,17H2,1-2H3,(H,27,28)
InChIKeyBWMVHGMDNVJTJV-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.76
Rot. Bonds8

About N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine

N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine (PubChem CID 67401024) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
PubChem CID67401024
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC NameN-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
SMILESCCOc1cc(CN2CCC(Nc3nccc4ccccc34)CC2)cc(OCC)c1Cl
InChIInChI=1S/C25H30ClN3O2/c1-3-30-22-15-18(16-23(24(22)26)31-4-2)17-29-13-10-20(11-14-29)28-25-21-8-6-5-7-19(21)9-12-27-25/h5-9,12,15-16,20H,3-4,10-11,13-14,17H2,1-2H3,(H,27,28)
InChIKeyBWMVHGMDNVJTJV-UHFFFAOYSA-N
XLogP5.76
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
The IUPAC name of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine (CID 67401024) is N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine.
What is the SMILES notation for N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
The canonical SMILES for N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine is CCOc1cc(CN2CCC(Nc3nccc4ccccc34)CC2)cc(OCC)c1Cl.
What is the InChIKey of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
The InChIKey is BWMVHGMDNVJTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-3-30-22-15-18(16-23(24(22)26)31-4-2)17-29-13-10-20(11-14-29)28-25-21-8-6-5-7-19(21)9-12-27-25/h5-9,12,15-16,20H,3-4,10-11,13-14,17H2,1-2H3,(H,27,28).
What are the key properties of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine?
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine has a molecular weight of 439.99 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine is sourced from PubChem (CID 67401024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).