1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

C22H22N6O2 — CID 57390654

IUPAC1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)cnc21
InChIInChI=1S/C22H22N6O2/c1-13(2)28-20-16(11-25-28)8-17(12-24-20)26-21(29)15-5-4-14-9-19-22(30)23-6-3-7-27(19)18(14)10-15/h4-5,8-13H,3,6-7H2,1-2H3,(H,23,30)(H,26,29)
InChIKeyCHFKZEPYDHGBQK-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.35
Rot. Bonds3

About 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 57390654) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID57390654
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)cnc21
InChIInChI=1S/C22H22N6O2/c1-13(2)28-20-16(11-25-28)8-17(12-24-20)26-21(29)15-5-4-14-9-19-22(30)23-6-3-7-27(19)18(14)10-15/h4-5,8-13H,3,6-7H2,1-2H3,(H,23,30)(H,26,29)
InChIKeyCHFKZEPYDHGBQK-UHFFFAOYSA-N
XLogP3.35
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 57390654) is 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is CC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)cnc21.
What is the InChIKey of 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is CHFKZEPYDHGBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13(2)28-20-16(11-25-28)8-17(12-24-20)26-21(29)15-5-4-14-9-19-22(30)23-6-3-7-27(19)18(14)10-15/h4-5,8-13H,3,6-7H2,1-2H3,(H,23,30)(H,26,29).
What are the key properties of 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 57390654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).