N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C33H36N6 — CID 22018558

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(CNCc2ccc(CN(CCCc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)nc1
InChIInChI=1S/C33H36N6/c1-2-12-30-29(11-1)37-32(38-30)14-7-21-39(31-13-5-8-27-9-6-20-36-33(27)31)24-26-17-15-25(16-18-26)22-34-23-28-10-3-4-19-35-28/h1-4,6,9-12,15-20,31,34H,5,7-8,13-14,21-24H2,(H,37,38)
InChIKeyRTNSNXZDKKABAY-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.16
Rot. Bonds11

About N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018558) has the molecular formula C33H36N6 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID22018558
Molecular FormulaC33H36N6
Molecular Weight516.69 g/mol
Exact Mass516.30
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(CNCc2ccc(CN(CCCc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)nc1
InChIInChI=1S/C33H36N6/c1-2-12-30-29(11-1)37-32(38-30)14-7-21-39(31-13-5-8-27-9-6-20-36-33(27)31)24-26-17-15-25(16-18-26)22-34-23-28-10-3-4-19-35-28/h1-4,6,9-12,15-20,31,34H,5,7-8,13-14,21-24H2,(H,37,38)
InChIKeyRTNSNXZDKKABAY-UHFFFAOYSA-N
XLogP6.16
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018558) is N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1ccc(CNCc2ccc(CN(CCCc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)nc1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is RTNSNXZDKKABAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6/c1-2-12-30-29(11-1)37-32(38-30)14-7-21-39(31-13-5-8-27-9-6-20-36-33(27)31)24-26-17-15-25(16-18-26)22-34-23-28-10-3-4-19-35-28/h1-4,6,9-12,15-20,31,34H,5,7-8,13-14,21-24H2,(H,37,38).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 516.69 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).