3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

About 3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145037971) has the molecular formula C30H31N7 and a molecular weight of 489.63 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name	3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID	145037971
Molecular Formula	C30H31N7
Molecular Weight	489.63 g/mol
Exact Mass	489.26
IUPAC Name	3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILES	C=C/C=C(/C1=CCC=C1)c1nc(-c2[nH]nc3ncc(-c4cncc(CC5CCNCC5)c4)cc23)[nH]c1C
InChI	InChI=1S/C30H31N7/c1-3-6-25(22-7-4-5-8-22)27-19(2)34-30(35-27)28-26-15-24(18-33-29(26)37-36-28)23-14-21(16-32-17-23)13-20-9-11-31-12-10-20/h3-4,6-8,14-18,20,31H,1,5,9-13H2,2H3,(H,34,35)(H,33,36,37)/b25-6-
InChIKey	MYDNUVVIIWSRAZ-HGBQSQDTSA-N
XLogP	5.72
TPSA	95.17 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 145037971) is 3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is C=C/C=C(/C1=CCC=C1)c1nc(-c2[nH]nc3ncc(-c4cncc(CC5CCNCC5)c4)cc23)[nH]c1C.

What is the InChIKey of 3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is MYDNUVVIIWSRAZ-HGBQSQDTSA-N. The full InChI is InChI=1S/C30H31N7/c1-3-6-25(22-7-4-5-8-22)27-19(2)34-30(35-27)28-26-15-24(18-33-29(26)37-36-28)23-14-21(16-32-17-23)13-20-9-11-31-12-10-20/h3-4,6-8,14-18,20,31H,1,5,9-13H2,2H3,(H,34,35)(H,33,36,37)/b25-6-.

What are the key properties of 3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 489.63 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145037971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).