2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate

C22H31N5O3 — CID 60620608

IUPAC2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCCN(C(=O)OCC(C)C)CC3)c12
InChIInChI=1S/C22H31N5O3/c1-14(2)13-30-22(29)27-9-5-8-26(10-11-27)21(28)17-12-18(16-6-7-16)23-20-19(17)15(3)24-25(20)4/h12,14,16H,5-11,13H2,1-4H3
InChIKeyTUDRMMAHKZQVDS-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.09
Rot. Bonds4

About 2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate

2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 60620608) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID60620608
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCCN(C(=O)OCC(C)C)CC3)c12
InChIInChI=1S/C22H31N5O3/c1-14(2)13-30-22(29)27-9-5-8-26(10-11-27)21(28)17-12-18(16-6-7-16)23-20-19(17)15(3)24-25(20)4/h12,14,16H,5-11,13H2,1-4H3
InChIKeyTUDRMMAHKZQVDS-UHFFFAOYSA-N
XLogP3.09
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate (CID 60620608) is 2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate is Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCCN(C(=O)OCC(C)C)CC3)c12.
What is the InChIKey of 2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is TUDRMMAHKZQVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-14(2)13-30-22(29)27-9-5-8-26(10-11-27)21(28)17-12-18(16-6-7-16)23-20-19(17)15(3)24-25(20)4/h12,14,16H,5-11,13H2,1-4H3.
What are the key properties of 2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 60620608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).