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

C21H34N6O2 — CID 130378077

IUPAC5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
SMILESCOCCN1Cc2c(C(C)C)n[nH]c2CC(Cc2n[nH]c3c2CN(COC)C3)C1
InChIInChI=1S/C21H34N6O2/c1-14(2)21-17-11-26(5-6-28-3)9-15(8-19(17)23-25-21)7-18-16-10-27(13-29-4)12-20(16)24-22-18/h14-15H,5-13H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyJNILLHODZJZNHE-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.04
Rot. Bonds8

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

5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine (PubChem CID 130378077) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine.

Molecular Properties

Compound Name5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
PubChem CID130378077
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
SMILESCOCCN1Cc2c(C(C)C)n[nH]c2CC(Cc2n[nH]c3c2CN(COC)C3)C1
InChIInChI=1S/C21H34N6O2/c1-14(2)21-17-11-26(5-6-28-3)9-15(8-19(17)23-25-21)7-18-16-10-27(13-29-4)12-20(16)24-22-18/h14-15H,5-13H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyJNILLHODZJZNHE-UHFFFAOYSA-N
XLogP2.04
TPSA82.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-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 5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The IUPAC name of 5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine (CID 130378077) is 5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine.
What is the SMILES notation for 5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The canonical SMILES for 5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine is COCCN1Cc2c(C(C)C)n[nH]c2CC(Cc2n[nH]c3c2CN(COC)C3)C1.
What is the InChIKey of 5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The InChIKey is JNILLHODZJZNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-14(2)21-17-11-26(5-6-28-3)9-15(8-19(17)23-25-21)7-18-16-10-27(13-29-4)12-20(16)24-22-18/h14-15H,5-13H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of 5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine has a molecular weight of 402.54 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-7-[[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methyl]-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine is sourced from PubChem (CID 130378077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).