ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate

C21H36N4O2 — CID 139451541

IUPACethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(c2c(CN(C)CCNC)nn3c2CCC3)CC1
InChIInChI=1S/C21H36N4O2/c1-5-27-20(26)21(2)10-8-16(9-11-21)19-17(15-24(4)14-12-22-3)23-25-13-6-7-18(19)25/h16,22H,5-15H2,1-4H3
InChIKeyWPVKQGKCQKOIRI-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.71
Rot. Bonds8

About ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate

ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate (PubChem CID 139451541) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate
PubChem CID139451541
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Nameethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(c2c(CN(C)CCNC)nn3c2CCC3)CC1
InChIInChI=1S/C21H36N4O2/c1-5-27-20(26)21(2)10-8-16(9-11-21)19-17(15-24(4)14-12-22-3)23-25-13-6-7-18(19)25/h16,22H,5-15H2,1-4H3
InChIKeyWPVKQGKCQKOIRI-UHFFFAOYSA-N
XLogP2.71
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

US11028083, Example 5a
CID 139451418
US11028083, Example 92
CID 139451436
US11028083, Example 103a
CID 139451512
US11028083, Example 83a
CID 139451534
US11028083, Example 102
CID 139456543
US11028083, Example 101a
CID 139456545
US11028083, Example 78a
CID 139456547
US11028083, Example 79a
CID 139456622
US11028083, Example 4
CID 139456625
US11028083, Example 91
CID 139456645
US11028083, Example 90
CID 139456723
US11028083, Example 99
CID 139456725

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate (CID 139451541) is ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(c2c(CN(C)CCNC)nn3c2CCC3)CC1.
What is the InChIKey of ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate?
The InChIKey is WPVKQGKCQKOIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-27-20(26)21(2)10-8-16(9-11-21)19-17(15-24(4)14-12-22-3)23-25-13-6-7-18(19)25/h16,22H,5-15H2,1-4H3.
What are the key properties of ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate?
ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate has a molecular weight of 376.55 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139451541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).