[7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol

C26H31N5O — CID 170101528

IUPAC[7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol
SMILESC/C=C\C=C(/C)c1c(C)nc(N2CCC3(CC2)Cc2cccnc2C3)c2c(CO)cnn12
InChIInChI=1S/C26H31N5O/c1-4-5-7-18(2)23-19(3)29-25(24-21(17-32)16-28-31(23)24)30-12-9-26(10-13-30)14-20-8-6-11-27-22(20)15-26/h4-8,11,16,32H,9-10,12-15,17H2,1-3H3/b5-4-,18-7+
InChIKeyVMGXVOABTKDLBP-ITLUXWQVSA-N
MW429.57 g/mol
LogP4.29
Rot. Bonds4

About [7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol

[7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol (PubChem CID 170101528) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is [7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol.

Molecular Properties

Compound Name[7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol
PubChem CID170101528
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name[7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol
SMILESC/C=C\C=C(/C)c1c(C)nc(N2CCC3(CC2)Cc2cccnc2C3)c2c(CO)cnn12
InChIInChI=1S/C26H31N5O/c1-4-5-7-18(2)23-19(3)29-25(24-21(17-32)16-28-31(23)24)30-12-9-26(10-13-30)14-20-8-6-11-27-22(20)15-26/h4-8,11,16,32H,9-10,12-15,17H2,1-3H3/b5-4-,18-7+
InChIKeyVMGXVOABTKDLBP-ITLUXWQVSA-N
XLogP4.29
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol?
The IUPAC name of [7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol (CID 170101528) is [7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol.
What is the SMILES notation for [7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol?
The canonical SMILES for [7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol is C/C=C\C=C(/C)c1c(C)nc(N2CCC3(CC2)Cc2cccnc2C3)c2c(CO)cnn12.
What is the InChIKey of [7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol?
The InChIKey is VMGXVOABTKDLBP-ITLUXWQVSA-N. The full InChI is InChI=1S/C26H31N5O/c1-4-5-7-18(2)23-19(3)29-25(24-21(17-32)16-28-31(23)24)30-12-9-26(10-13-30)14-20-8-6-11-27-22(20)15-26/h4-8,11,16,32H,9-10,12-15,17H2,1-3H3/b5-4-,18-7+.
What are the key properties of [7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol?
[7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol has a molecular weight of 429.57 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol is sourced from PubChem (CID 170101528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).