3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine

C21H34N6O2 — CID 134402274

IUPAC3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
SMILESCCc1n[nH]c2c1CN(CCOC)CC(CCc1n[nH]c3c1CN(COC)C3)C2
InChIInChI=1S/C21H34N6O2/c1-4-18-16-11-26(7-8-28-2)10-15(9-20(16)24-22-18)5-6-19-17-12-27(14-29-3)13-21(17)25-23-19/h15H,4-14H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyLHAIXJDUWKGVDS-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.87
Rot. Bonds9

About 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine

3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine (PubChem CID 134402274) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine.

Molecular Properties

Compound Name3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
PubChem CID134402274
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
SMILESCCc1n[nH]c2c1CN(CCOC)CC(CCc1n[nH]c3c1CN(COC)C3)C2
InChIInChI=1S/C21H34N6O2/c1-4-18-16-11-26(7-8-28-2)10-15(9-20(16)24-22-18)5-6-19-17-12-27(14-29-3)13-21(17)25-23-19/h15H,4-14H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyLHAIXJDUWKGVDS-UHFFFAOYSA-N
XLogP1.87
TPSA82.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The IUPAC name of 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine (CID 134402274) is 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine.
What is the SMILES notation for 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The canonical SMILES for 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine is CCc1n[nH]c2c1CN(CCOC)CC(CCc1n[nH]c3c1CN(COC)C3)C2.
What is the InChIKey of 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The InChIKey is LHAIXJDUWKGVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-4-18-16-11-26(7-8-28-2)10-15(9-20(16)24-22-18)5-6-19-17-12-27(14-29-3)13-21(17)25-23-19/h15H,4-14H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine has a molecular weight of 402.54 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-methoxyethyl)-7-[2-[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]ethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine is sourced from PubChem (CID 134402274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).