(8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C35H46N4 — CID 135313618

IUPAC(8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCC1(C)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1
InChIInChI=1S/C35H46N4/c1-35(2)18-16-31(17-19-35)37-22-26-12-14-27(15-13-26)24-39(33-11-5-9-28-10-6-20-36-34(28)33)25-32-21-29-7-3-4-8-30(29)23-38-32/h3-4,6-8,10,12-15,20,31-33,37-38H,5,9,11,16-19,21-25H2,1-2H3/t32-,33+/m1/s1
InChIKeyLBNCYBAXRNMAKW-SAIUNTKASA-N
MW522.78 g/mol
LogP6.73
Rot. Bonds8

About (8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 135313618) has the molecular formula C35H46N4 and a molecular weight of 522.78 g/mol. Its IUPAC name is (8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID135313618
Molecular FormulaC35H46N4
Molecular Weight522.78 g/mol
Exact Mass522.37
IUPAC Name(8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCC1(C)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1
InChIInChI=1S/C35H46N4/c1-35(2)18-16-31(17-19-35)37-22-26-12-14-27(15-13-26)24-39(33-11-5-9-28-10-6-20-36-34(28)33)25-32-21-29-7-3-4-8-30(29)23-38-32/h3-4,6-8,10,12-15,20,31-33,37-38H,5,9,11,16-19,21-25H2,1-2H3/t32-,33+/m1/s1
InChIKeyLBNCYBAXRNMAKW-SAIUNTKASA-N
XLogP6.73
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 135313618) is (8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CC1(C)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1.
What is the InChIKey of (8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is LBNCYBAXRNMAKW-SAIUNTKASA-N. The full InChI is InChI=1S/C35H46N4/c1-35(2)18-16-31(17-19-35)37-22-26-12-14-27(15-13-26)24-39(33-11-5-9-28-10-6-20-36-34(28)33)25-32-21-29-7-3-4-8-30(29)23-38-32/h3-4,6-8,10,12-15,20,31-33,37-38H,5,9,11,16-19,21-25H2,1-2H3/t32-,33+/m1/s1.
What are the key properties of (8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 522.78 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 135313618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).