2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate

C₂₄H₄₂N₄O₄ — CID 139451514

About 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate

2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate (PubChem CID 139451514) has the molecular formula C₂₄H₄₂N₄O₄ and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate
• PubChem CID: 139451514
• Molecular Formula: C₂₄H₄₂N₄O₄
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.32
• IUPAC Name: 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate
• SMILES: CCOCC1(COCC)CCC(c2c(CN(C)CCOC(=O)NC)nn3c2CCC3)CC1
• InChI: InChI=1S/C24H42N4O4/c1-5-30-17-24(18-31-6-2)11-9-19(10-12-24)22-20(26-28-13-7-8-21(22)28)16-27(4)14-15-32-23(29)25-3/h19H,5-18H2,1-4H3,(H,25,29)
• InChIKey: XFZQWYXMVXGBGM-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate?

The IUPAC name of 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate (CID 139451514) is 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate.

What is the SMILES notation for 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate?

The canonical SMILES for 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate is CCOCC1(COCC)CCC(c2c(CN(C)CCOC(=O)NC)nn3c2CCC3)CC1.

What is the InChIKey of 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate?

The InChIKey is XFZQWYXMVXGBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O4/c1-5-30-17-24(18-31-6-2)11-9-19(10-12-24)22-20(26-28-13-7-8-21(22)28)16-27(4)14-15-32-23(29)25-3/h19H,5-18H2,1-4H3,(H,25,29).

What are the key properties of 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate?

2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate has a molecular weight of 450.62 g/mol, XLogP of 3.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate is sourced from PubChem (CID 139451514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139451514 — identifiers, structure, computed properties (public domain)

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