N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C44H78N8O2 — CID 139456709

About N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 139456709) has the molecular formula C44H78N8O2 and a molecular weight of 751.16 g/mol. Its IUPAC name is N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 139456709
• Molecular Formula: C44H78N8O2
• Molecular Weight: 751.16 g/mol
• Exact Mass: 750.62
• IUPAC Name: N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CCOCC1(CC)CCC(c2c(CN(C)CCNC)nn3c2CCC3CCOCC2(CC)CCC(c3c(CN(C)CCNC)nn4c3CCC4)CC2)CC1
• InChI: InChI=1S/C44H78N8O2/c1-8-43(32-53-10-3)20-17-35(18-21-43)42-38(31-50(7)28-25-46-5)48-52-36(13-14-40(42)52)19-29-54-33-44(9-2)22-15-34(16-23-44)41-37(30-49(6)27-24-45-4)47-51-26-11-12-39(41)51/h34-36,45-46H,8-33H2,1-7H3
• InChIKey: GKWBPJLQPVSNRX-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 84.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.16
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 139456709) is N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The canonical SMILES for N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CCOCC1(CC)CCC(c2c(CN(C)CCNC)nn3c2CCC3CCOCC2(CC)CCC(c3c(CN(C)CCNC)nn4c3CCC4)CC2)CC1.

What is the InChIKey of N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The InChIKey is GKWBPJLQPVSNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N8O2/c1-8-43(32-53-10-3)20-17-35(18-21-43)42-38(31-50(7)28-25-46-5)48-52-36(13-14-40(42)52)19-29-54-33-44(9-2)22-15-34(16-23-44)41-37(30-49(6)27-24-45-4)47-51-26-11-12-39(41)51/h34-36,45-46H,8-33H2,1-7H3.

What are the key properties of N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 751.16 g/mol, XLogP of 7.07, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 139456709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).