4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine

C29H45N7 — CID 10368369

About 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine

4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine (PubChem CID 10368369) has the molecular formula C29H45N7 and a molecular weight of 491.73 g/mol. Its IUPAC name is 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine.

Molecular Properties

• Compound Name: 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine
• PubChem CID: 10368369
• Molecular Formula: C29H45N7
• Molecular Weight: 491.73 g/mol
• Exact Mass: 491.37
• IUPAC Name: 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine
• SMILES: CCCN(CCC)CCCCN1CCc2cc(CN(Cc3ncc[nH]3)Cc3nccn3C)ccc2C1
• InChI: InChI=1S/C29H45N7/c1-4-14-34(15-5-2)16-6-7-17-35-18-10-26-20-25(8-9-27(26)22-35)21-36(23-28-30-11-12-31-28)24-29-32-13-19-33(29)3/h8-9,11-13,19-20H,4-7,10,14-18,21-24H2,1-3H3,(H,30,31)
• InChIKey: RDTDTRFVTKCZQO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 56.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine?

The IUPAC name of 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine (CID 10368369) is 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine.

What is the SMILES notation for 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine?

The canonical SMILES for 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine is CCCN(CCC)CCCCN1CCc2cc(CN(Cc3ncc[nH]3)Cc3nccn3C)ccc2C1.

What is the InChIKey of 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine?

The InChIKey is RDTDTRFVTKCZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7/c1-4-14-34(15-5-2)16-6-7-17-35-18-10-26-20-25(8-9-27(26)22-35)21-36(23-28-30-11-12-31-28)24-29-32-13-19-33(29)3/h8-9,11-13,19-20H,4-7,10,14-18,21-24H2,1-3H3,(H,30,31).

What are the key properties of 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine?

4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine has a molecular weight of 491.73 g/mol, XLogP of 4.61, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine is sourced from PubChem (CID 10368369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).