(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C31H32N6 — CID 46206137

IUPAC(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIInChI=1S/C31H32N6/c1-2-11-28-27(10-1)35-30(36-28)22-37(29-12-5-7-25-8-6-18-34-31(25)29)21-24-15-13-23(14-16-24)19-32-20-26-9-3-4-17-33-26/h1-4,6,8-11,13-18,29,32H,5,7,12,19-22H2,(H,35,36)/t29-/m0/s1
InChIKeyYPTODVXKEJXEET-LJAQVGFWSA-N
MW488.64 g/mol
LogP5.72
Rot. Bonds9

About (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 46206137) has the molecular formula C31H32N6 and a molecular weight of 488.64 g/mol. Its IUPAC name is (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID46206137
Molecular FormulaC31H32N6
Molecular Weight488.64 g/mol
Exact Mass488.27
IUPAC Name(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIInChI=1S/C31H32N6/c1-2-11-28-27(10-1)35-30(36-28)22-37(29-12-5-7-25-8-6-18-34-31(25)29)21-24-15-13-23(14-16-24)19-32-20-26-9-3-4-17-33-26/h1-4,6,8-11,13-18,29,32H,5,7,12,19-22H2,(H,35,36)/t29-/m0/s1
InChIKeyYPTODVXKEJXEET-LJAQVGFWSA-N
XLogP5.72
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 46206137) is (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1.
What is the InChIKey of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is YPTODVXKEJXEET-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32N6/c1-2-11-28-27(10-1)35-30(36-28)22-37(29-12-5-7-25-8-6-18-34-31(25)29)21-24-15-13-23(14-16-24)19-32-20-26-9-3-4-17-33-26/h1-4,6,8-11,13-18,29,32H,5,7,12,19-22H2,(H,35,36)/t29-/m0/s1.
What are the key properties of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 488.64 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 46206137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).