(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

C26H37N5 — CID 157300669

IUPAC(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
SMILESCN1CCN(Cc2cccc3c2C[C@@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIInChI=1S/C26H37N5/c1-29-12-14-31(15-13-29)18-22-8-3-7-21-17-28-23(16-24(21)22)19-30(2)25-10-4-6-20-9-5-11-27-26(20)25/h3,5,7-9,11,23,25,28H,4,6,10,12-19H2,1-2H3/t23-,25-/m0/s1
InChIKeySDLCLLCRYAYXKB-ZCYQVOJMSA-N
MW419.62 g/mol
LogP2.85
Rot. Bonds5

About (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-[[(3S)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 157300669) has the molecular formula C26H37N5 and a molecular weight of 419.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157300669
Molecular FormulaC26H37N5
Molecular Weight419.62 g/mol
Exact Mass419.30
IUPAC Name(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
SMILESCN1CCN(Cc2cccc3c2C[C@@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIInChI=1S/C26H37N5/c1-29-12-14-31(15-13-29)18-22-8-3-7-21-17-28-23(16-24(21)22)19-30(2)25-10-4-6-20-9-5-11-27-26(20)25/h3,5,7-9,11,23,25,28H,4,6,10,12-19H2,1-2H3/t23-,25-/m0/s1
InChIKeySDLCLLCRYAYXKB-ZCYQVOJMSA-N
XLogP2.85
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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
(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-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
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-[[(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
(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
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
N-methyl-N-[[4-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 153453220
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(Cc2cccc3c2C[C@@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1.
What is the InChIKey of (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?
The InChIKey is SDLCLLCRYAYXKB-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H37N5/c1-29-12-14-31(15-13-29)18-22-8-3-7-21-17-28-23(16-24(21)22)19-30(2)25-10-4-6-20-9-5-11-27-26(20)25/h3,5,7-9,11,23,25,28H,4,6,10,12-19H2,1-2H3/t23-,25-/m0/s1.
What are the key properties of (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-[[(3S)-5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 419.62 g/mol, XLogP of 2.85, 5 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-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 157300669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).