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

C27H32N4 — CID 135314388

IUPAC(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNCc1ccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1
InChIInChI=1S/C27H32N4/c28-16-20-10-12-21(13-11-20)18-31(26-9-3-7-22-8-4-14-29-27(22)26)19-25-15-23-5-1-2-6-24(23)17-30-25/h1-2,4-6,8,10-14,25-26,30H,3,7,9,15-19,28H2/t25-,26+/m1/s1
InChIKeyMCTNGARCDMPDNT-FTJBHMTQSA-N
MW412.58 g/mol
LogP4.13
Rot. Bonds6

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

(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 135314388) has the molecular formula C27H32N4 and a molecular weight of 412.58 g/mol. Its IUPAC name is (8S)-N-[[4-(aminomethyl)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-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID135314388
Molecular FormulaC27H32N4
Molecular Weight412.58 g/mol
Exact Mass412.26
IUPAC Name(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNCc1ccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1
InChIInChI=1S/C27H32N4/c28-16-20-10-12-21(13-11-20)18-31(26-9-3-7-22-8-4-14-29-27(22)26)19-25-15-23-5-1-2-6-24(23)17-30-25/h1-2,4-6,8,10-14,25-26,30H,3,7,9,15-19,28H2/t25-,26+/m1/s1
InChIKeyMCTNGARCDMPDNT-FTJBHMTQSA-N
XLogP4.13
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S)-N-[[4-(aminomethyl)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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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 135313775
(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-7-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398434
(E)-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 135314390
N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 20747305
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(5,6,7,8-tetrahydroquinolin-3-ylmethyl)butane-1,4-diamine
CID 69493718
(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 166508327
(8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 138722741
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(nitrosomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 91107225
(8S)-N-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-(3-piperidin-4-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 166488267
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
N-[[4-[amino(pyridin-2-yl)methyl]phenyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 68973363
(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

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[4-(aminomethyl)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-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 135314388) is (8S)-N-[[4-(aminomethyl)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-(aminomethyl)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-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is NCc1ccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1.
What is the InChIKey of (8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is MCTNGARCDMPDNT-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H32N4/c28-16-20-10-12-21(13-11-20)18-31(26-9-3-7-22-8-4-14-29-27(22)26)19-25-15-23-5-1-2-6-24(23)17-30-25/h1-2,4-6,8,10-14,25-26,30H,3,7,9,15-19,28H2/t25-,26+/m1/s1.
What are the key properties of (8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 412.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 135314388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).