N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C28H39N5 — CID 140525963

About N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 140525963) has the molecular formula C28H39N5 and a molecular weight of 445.66 g/mol. Its IUPAC name is N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 140525963
• Molecular Formula: C28H39N5
• Molecular Weight: 445.66 g/mol
• Exact Mass: 445.32
• IUPAC Name: N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: CC(C)CN1CCC[C@H](Cn2c(CN(C)C3CCCc4cccnc43)nc3ccccc32)C1
• InChI: InChI=1S/C28H39N5/c1-21(2)17-32-16-8-9-22(18-32)19-33-25-13-5-4-12-24(25)30-27(33)20-31(3)26-14-6-10-23-11-7-15-29-28(23)26/h4-5,7,11-13,15,21-22,26H,6,8-10,14,16-20H2,1-3H3/t22-,26?/m0/s1
• InChIKey: SUVTXSXXZWCMHL-CHQVSRGASA-N
• XLogP: 5.31
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 140525963) is N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CC(C)CN1CCC[C@H](Cn2c(CN(C)C3CCCc4cccnc43)nc3ccccc32)C1.

What is the InChIKey of N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is SUVTXSXXZWCMHL-CHQVSRGASA-N. The full InChI is InChI=1S/C28H39N5/c1-21(2)17-32-16-8-9-22(18-32)19-33-25-13-5-4-12-24(25)30-27(33)20-31(3)26-14-6-10-23-11-7-15-29-28(23)26/h4-5,7,11-13,15,21-22,26H,6,8-10,14,16-20H2,1-3H3/t22-,26?/m0/s1.

What are the key properties of N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 445.66 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 140525963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).