1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone

C26H33N5O2 — CID 175655966

IUPAC1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C(=O)c2cc(C)nc3c2c(C)nn3C)Cc2ccccc21
InChIInChI=1S/C26H33N5O2/c1-18-16-22(24-19(2)28-29(4)25(24)27-18)26(33)30-14-10-6-5-7-11-15-31(20(3)32)23-13-9-8-12-21(23)17-30/h8-9,12-13,16H,5-7,10-11,14-15,17H2,1-4H3
InChIKeyHCDONBNNFKVNFC-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.54
Rot. Bonds1

About 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone

1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone (PubChem CID 175655966) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
PubChem CID175655966
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C(=O)c2cc(C)nc3c2c(C)nn3C)Cc2ccccc21
InChIInChI=1S/C26H33N5O2/c1-18-16-22(24-19(2)28-29(4)25(24)27-18)26(33)30-14-10-6-5-7-11-15-31(20(3)32)23-13-9-8-12-21(23)17-30/h8-9,12-13,16H,5-7,10-11,14-15,17H2,1-4H3
InChIKeyHCDONBNNFKVNFC-UHFFFAOYSA-N
XLogP4.54
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The IUPAC name of 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone (CID 175655966) is 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone.
What is the SMILES notation for 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The canonical SMILES for 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(C(=O)c2cc(C)nc3c2c(C)nn3C)Cc2ccccc21.
What is the InChIKey of 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The InChIKey is HCDONBNNFKVNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-18-16-22(24-19(2)28-29(4)25(24)27-18)26(33)30-14-10-6-5-7-11-15-31(20(3)32)23-13-9-8-12-21(23)17-30/h8-9,12-13,16H,5-7,10-11,14-15,17H2,1-4H3.
What are the key properties of 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone has a molecular weight of 447.58 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 175655966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).