2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide

C38H62N14O3 — CID 142295337

About 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide

2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide (PubChem CID 142295337) has the molecular formula C38H62N14O3 and a molecular weight of 763.01 g/mol. Its IUPAC name is 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
• PubChem CID: 142295337
• Molecular Formula: C38H62N14O3
• Molecular Weight: 763.01 g/mol
• Exact Mass: 762.51
• IUPAC Name: 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
• SMILES: CC1CC(NCCCN)NC(NC(=O)Nc2ccc3c(c2)CN(CC(=O)NCCCNC2CC(C)NC(NC(=O)Nc4ccc5c(c4)CNCC5)N2)CC3)N1
• InChI: InChI=1S/C38H62N14O3/c1-24-17-32(41-12-3-11-39)48-35(44-24)51-38(55)47-31-8-6-27-10-16-52(22-29(27)20-31)23-34(53)43-14-4-13-42-33-18-25(2)45-36(49-33)50-37(54)46-30-7-5-26-9-15-40-21-28(26)19-30/h5-8,19-20,24-25,32-33,35-36,40-42,44-45,48-49H,3-4,9-18,21-23,39H2,1-2H3,(H,43,53)(H2,46,50,54)(H2,47,51,55)
• InChIKey: QOGPJAIFKSGWAO-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 224.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.01
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide?

The IUPAC name of 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide (CID 142295337) is 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide.

What is the SMILES notation for 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide?

The canonical SMILES for 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide is CC1CC(NCCCN)NC(NC(=O)Nc2ccc3c(c2)CN(CC(=O)NCCCNC2CC(C)NC(NC(=O)Nc4ccc5c(c4)CNCC5)N2)CC3)N1.

What is the InChIKey of 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide?

The InChIKey is QOGPJAIFKSGWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N14O3/c1-24-17-32(41-12-3-11-39)48-35(44-24)51-38(55)47-31-8-6-27-10-16-52(22-29(27)20-31)23-34(53)43-14-4-13-42-33-18-25(2)45-36(49-33)50-37(54)46-30-7-5-26-9-15-40-21-28(26)19-30/h5-8,19-20,24-25,32-33,35-36,40-42,44-45,48-49H,3-4,9-18,21-23,39H2,1-2H3,(H,43,53)(H2,46,50,54)(H2,47,51,55).

What are the key properties of 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide?

2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide has a molecular weight of 763.01 g/mol, XLogP of -0.17, 15 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 142295337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).