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

C33H37N5 — CID 135314386

IUPAC(8S)-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNCc3ccncc3)cc1)[C@H]1CCCc3cccnc31)C2
InChIInChI=1S/C33H37N5/c1-2-6-30-22-37-31(19-29(30)5-1)24-38(32-9-3-7-28-8-4-16-36-33(28)32)23-27-12-10-25(11-13-27)20-35-21-26-14-17-34-18-15-26/h1-2,4-6,8,10-18,31-32,35,37H,3,7,9,19-24H2/t31-,32+/m1/s1
InChIKeyZVAPDTKXMZXVSP-ZWXJPIIXSA-N
MW503.69 g/mol
LogP5.36
Rot. Bonds9

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

(8S)-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 135314386) has the molecular formula C33H37N5 and a molecular weight of 503.69 g/mol. Its IUPAC name is (8S)-N-[[4-[(pyridin-4-ylmethylamino)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-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID135314386
Molecular FormulaC33H37N5
Molecular Weight503.69 g/mol
Exact Mass503.30
IUPAC Name(8S)-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNCc3ccncc3)cc1)[C@H]1CCCc3cccnc31)C2
InChIInChI=1S/C33H37N5/c1-2-6-30-22-37-31(19-29(30)5-1)24-38(32-9-3-7-28-8-4-16-36-33(28)32)23-27-12-10-25(11-13-27)20-35-21-26-14-17-34-18-15-26/h1-2,4-6,8,10-18,31-32,35,37H,3,7,9,19-24H2/t31-,32+/m1/s1
InChIKeyZVAPDTKXMZXVSP-ZWXJPIIXSA-N
XLogP5.36
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S)-N-[[4-[(pyridin-4-ylmethylamino)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-[(pyridin-4-ylmethylamino)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-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 135314386) is (8S)-N-[[4-[(pyridin-4-ylmethylamino)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-[(pyridin-4-ylmethylamino)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-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNCc3ccncc3)cc1)[C@H]1CCCc3cccnc31)C2.
What is the InChIKey of (8S)-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is ZVAPDTKXMZXVSP-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H37N5/c1-2-6-30-22-37-31(19-29(30)5-1)24-38(32-9-3-7-28-8-4-16-36-33(28)32)23-27-12-10-25(11-13-27)20-35-21-26-14-17-34-18-15-26/h1-2,4-6,8,10-18,31-32,35,37H,3,7,9,19-24H2/t31-,32+/m1/s1.
What are the key properties of (8S)-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[4-[(pyridin-4-ylmethylamino)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 503.69 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[4-[(pyridin-4-ylmethylamino)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 135314386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).