phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone

C38H36N6O — CID 20763998

IUPACphenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone
SMILESO=C(c1ccccc1)c1ccc2nc(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)[nH]c2c1
InChIInChI=1S/C38H36N6O/c45-38(30-8-2-1-3-9-30)31-18-19-33-34(22-31)43-36(42-33)26-44(35-13-6-10-29-11-7-21-41-37(29)35)25-28-16-14-27(15-17-28)23-39-24-32-12-4-5-20-40-32/h1-5,7-9,11-12,14-22,35,39H,6,10,13,23-26H2,(H,42,43)
InChIKeyUIZTWWJBDXRWJD-UHFFFAOYSA-N
MW592.75 g/mol
LogP6.95
Rot. Bonds11

About phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone

phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone (PubChem CID 20763998) has the molecular formula C38H36N6O and a molecular weight of 592.75 g/mol. Its IUPAC name is phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Namephenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone
PubChem CID20763998
Molecular FormulaC38H36N6O
Molecular Weight592.75 g/mol
Exact Mass592.30
IUPAC Namephenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone
SMILESO=C(c1ccccc1)c1ccc2nc(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)[nH]c2c1
InChIInChI=1S/C38H36N6O/c45-38(30-8-2-1-3-9-30)31-18-19-33-34(22-31)43-36(42-33)26-44(35-13-6-10-29-11-7-21-41-37(29)35)25-28-16-14-27(15-17-28)23-39-24-32-12-4-5-20-40-32/h1-5,7-9,11-12,14-22,35,39H,6,10,13,23-26H2,(H,42,43)
InChIKeyUIZTWWJBDXRWJD-UHFFFAOYSA-N
XLogP6.95
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone?
The IUPAC name of phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone (CID 20763998) is phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone is O=C(c1ccccc1)c1ccc2nc(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)[nH]c2c1.
What is the InChIKey of phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone?
The InChIKey is UIZTWWJBDXRWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O/c45-38(30-8-2-1-3-9-30)31-18-19-33-34(22-31)43-36(42-33)26-44(35-13-6-10-29-11-7-21-41-37(29)35)25-28-16-14-27(15-17-28)23-39-24-32-12-4-5-20-40-32/h1-5,7-9,11-12,14-22,35,39H,6,10,13,23-26H2,(H,42,43).
What are the key properties of phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone?
phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone has a molecular weight of 592.75 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-[[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 20763998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).