N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C27H37N7 — CID 71216896

About N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 71216896) has the molecular formula C27H37N7 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 71216896
• Molecular Formula: C27H37N7
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.31
• IUPAC Name: N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: CN(C)CCCNc1nc(CN2CCN(Cc3cccc4c3NCC4)CC2)nc2ccccc12
• InChI: InChI=1S/C27H37N7/c1-32(2)14-6-12-29-27-23-9-3-4-10-24(23)30-25(31-27)20-34-17-15-33(16-18-34)19-22-8-5-7-21-11-13-28-26(21)22/h3-5,7-10,28H,6,11-20H2,1-2H3,(H,29,30,31)
• InChIKey: ABILUYBRBVVFAV-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 71216896) is N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(CN2CCN(Cc3cccc4c3NCC4)CC2)nc2ccccc12.

What is the InChIKey of N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is ABILUYBRBVVFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7/c1-32(2)14-6-12-29-27-23-9-3-4-10-24(23)30-25(31-27)20-34-17-15-33(16-18-34)19-22-8-5-7-21-11-13-28-26(21)22/h3-5,7-10,28H,6,11-20H2,1-2H3,(H,29,30,31).

What are the key properties of N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 459.64 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 71216896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).