2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone

C22H34N6O3 — CID 130378078

IUPAC2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone
SMILESCOCCN1Cc2[nH]nc(CC3Cc4[nH]nc(C(C)C)c4CN(C(=O)COC)C3)c2C1
InChIInChI=1S/C22H34N6O3/c1-14(2)22-17-11-28(21(29)13-31-4)9-15(8-19(17)24-26-22)7-18-16-10-27(5-6-30-3)12-20(16)25-23-18/h14-15H,5-13H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyZDFHLRQLFKBQKB-UHFFFAOYSA-N
MW430.55 g/mol
LogP1.61
Rot. Bonds8

About 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone

2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone (PubChem CID 130378078) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone
PubChem CID130378078
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone
SMILESCOCCN1Cc2[nH]nc(CC3Cc4[nH]nc(C(C)C)c4CN(C(=O)COC)C3)c2C1
InChIInChI=1S/C22H34N6O3/c1-14(2)22-17-11-28(21(29)13-31-4)9-15(8-19(17)24-26-22)7-18-16-10-27(5-6-30-3)12-20(16)25-23-18/h14-15H,5-13H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyZDFHLRQLFKBQKB-UHFFFAOYSA-N
XLogP1.61
TPSA99.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone?
The IUPAC name of 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone (CID 130378078) is 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone is COCCN1Cc2[nH]nc(CC3Cc4[nH]nc(C(C)C)c4CN(C(=O)COC)C3)c2C1.
What is the InChIKey of 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone?
The InChIKey is ZDFHLRQLFKBQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-14(2)22-17-11-28(21(29)13-31-4)9-15(8-19(17)24-26-22)7-18-16-10-27(5-6-30-3)12-20(16)25-23-18/h14-15H,5-13H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone?
2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone has a molecular weight of 430.55 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[7-[[5-(2-methoxyethyl)-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]azepin-5-yl]ethanone is sourced from PubChem (CID 130378078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).