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

IUPAC2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate
SMILESCCOCC1(COCC)CCC(c2c(CN(C)CCOC(=O)NC)nn3c2CCC3)CC1
InChIInChI=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)
InChIKeyXFZQWYXMVXGBGM-UHFFFAOYSA-N
MW450.62 g/mol
LogP3.33
Rot. Bonds12

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 Name2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate
PubChem CID139451514
Molecular FormulaC24H42N4O4
Molecular Weight450.62 g/mol
Exact Mass450.32
IUPAC Name2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate
SMILESCCOCC1(COCC)CCC(c2c(CN(C)CCOC(=O)NC)nn3c2CCC3)CC1
InChIInChI=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)
InChIKeyXFZQWYXMVXGBGM-UHFFFAOYSA-N
XLogP3.33
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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).