(8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C27H38N4O — CID 158109478

IUPAC(8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN(C[C@@H]1Cc2c(cccc2OCCN2CCCCC2)CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C27H38N4O/c1-30(25-11-5-8-21-10-7-13-28-27(21)25)20-23-18-24-22(19-29-23)9-6-12-26(24)32-17-16-31-14-3-2-4-15-31/h6-7,9-10,12-13,23,25,29H,2-5,8,11,14-20H2,1H3/t23-,25-/m0/s1
InChIKeyAQCLMEMMORUFGM-ZCYQVOJMSA-N
MW434.63 g/mol
LogP3.97
Rot. Bonds7

About (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 158109478) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID158109478
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name(8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN(C[C@@H]1Cc2c(cccc2OCCN2CCCCC2)CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C27H38N4O/c1-30(25-11-5-8-21-10-7-13-28-27(21)25)20-23-18-24-22(19-29-23)9-6-12-26(24)32-17-16-31-14-3-2-4-15-31/h6-7,9-10,12-13,23,25,29H,2-5,8,11,14-20H2,1H3/t23-,25-/m0/s1
InChIKeyAQCLMEMMORUFGM-ZCYQVOJMSA-N
XLogP3.97
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Related Compounds

(8S)-N-methyl-N-[[(3S)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-methyl-N-[[(3R)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-methyl-N-[[(3S)-5-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-methyl-N-[[(3R)-5-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 157300666
(8S)-N-methyl-N-[[(3S)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 157300669
(3R)-N-methyl-N-(1-methylpiperidin-4-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 146399128
N-methyl-N-[[(3R)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398708
(8S)-N-[[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398898
(8S)-N-[[(3S)-5-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 159315888
4-[(3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazine-1-carboxylic acid
CID 174980342
(8S)-N-methyl-N-[[(3S)-5-pyrimidin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398744
(8S)-N-[[(3R)-5-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146399110
N-[(3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-2-morpholin-4-ylacetamide
CID 146398902
2-(dimethylamino)-N-[[(3S)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]methyl]acetamide
CID 146398829
(8S)-N-[[(3R)-5-(3,3-difluoro-4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-[[(3S)-5-(4-fluoro-4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-[[(3R)-5-(4-fluoro-4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-methyl-N-[[(3S)-5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-methyl-N-[[(3R)-5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 162095981

Frequently Asked Questions

What is the IUPAC name of (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 158109478) is (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CN(C[C@@H]1Cc2c(cccc2OCCN2CCCCC2)CN1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is AQCLMEMMORUFGM-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H38N4O/c1-30(25-11-5-8-21-10-7-13-28-27(21)25)20-23-18-24-22(19-29-23)9-6-12-26(24)32-17-16-31-14-3-2-4-15-31/h6-7,9-10,12-13,23,25,29H,2-5,8,11,14-20H2,1H3/t23-,25-/m0/s1.
What are the key properties of (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 434.63 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-methyl-N-[[(3S)-5-(2-piperidin-1-ylethoxy)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 158109478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).