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

C33H37N5 — CID 135313715

IUPAC(8S)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(CNCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIInChI=1S/C33H37N5/c1-2-8-29-21-37-31(19-28(29)7-1)24-38(32-12-5-9-27-10-6-18-36-33(27)32)23-26-15-13-25(14-16-26)20-34-22-30-11-3-4-17-35-30/h1-4,6-8,10-11,13-18,31-32,34,37H,5,9,12,19-24H2/t31-,32+/m1/s1
InChIKeySIMHCJVBDXBOGC-ZWXJPIIXSA-N
MW503.69 g/mol
LogP5.36
Rot. Bonds9

About (8S)-N-[[4-[(pyridin-2-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-2-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 135313715) has the molecular formula C33H37N5 and a molecular weight of 503.69 g/mol. Its IUPAC name is (8S)-N-[[4-[(pyridin-2-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-2-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID135313715
Molecular FormulaC33H37N5
Molecular Weight503.69 g/mol
Exact Mass503.30
IUPAC Name(8S)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(CNCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIInChI=1S/C33H37N5/c1-2-8-29-21-37-31(19-28(29)7-1)24-38(32-12-5-9-27-10-6-18-36-33(27)32)23-26-15-13-25(14-16-26)20-34-22-30-11-3-4-17-35-30/h1-4,6-8,10-11,13-18,31-32,34,37H,5,9,12,19-24H2/t31-,32+/m1/s1
InChIKeySIMHCJVBDXBOGC-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-2-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-2-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-2-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 135313715) is (8S)-N-[[4-[(pyridin-2-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-2-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-2-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1ccc(CNCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)nc1.
What is the InChIKey of (8S)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is SIMHCJVBDXBOGC-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H37N5/c1-2-8-29-21-37-31(19-28(29)7-1)24-38(32-12-5-9-27-10-6-18-36-33(27)32)23-26-15-13-25(14-16-26)20-34-22-30-11-3-4-17-35-30/h1-4,6-8,10-11,13-18,31-32,34,37H,5,9,12,19-24H2/t31-,32+/m1/s1.
What are the key properties of (8S)-N-[[4-[(pyridin-2-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-2-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-2-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 135313715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).