N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine

C25H38N6 — CID 135314203

About N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine

N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (PubChem CID 135314203) has the molecular formula C25H38N6 and a molecular weight of 422.62 g/mol. Its IUPAC name is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
• PubChem CID: 135314203
• Molecular Formula: C25H38N6
• Molecular Weight: 422.62 g/mol
• Exact Mass: 422.32
• IUPAC Name: N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
• SMILES: Cc1cccnc1CN(CCCCN)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
• InChI: InChI=1S/C25H38N6/c1-20-6-5-10-28-24(20)19-30(13-3-2-9-26)18-22-16-23-21(17-29-22)7-4-8-25(23)31-14-11-27-12-15-31/h4-8,10,22,27,29H,2-3,9,11-19,26H2,1H3/t22-/m1/s1
• InChIKey: YVJXIFRMZTYETF-JOCHJYFZSA-N
• XLogP: 2.06
• TPSA: 69.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.62
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?

The IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (CID 135314203) is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.

What is the SMILES notation for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?

The canonical SMILES for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is Cc1cccnc1CN(CCCCN)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1.

What is the InChIKey of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?

The InChIKey is YVJXIFRMZTYETF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H38N6/c1-20-6-5-10-28-24(20)19-30(13-3-2-9-26)18-22-16-23-21(17-29-22)7-4-8-25(23)31-14-11-27-12-15-31/h4-8,10,22,27,29H,2-3,9,11-19,26H2,1H3/t22-/m1/s1.

What are the key properties of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?

N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine has a molecular weight of 422.62 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 135314203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).