[1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate

C23H26N6O3 — CID 170982598

IUPAC[1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate
SMILESO=COC(O)CN1CCC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)C1
InChIInChI=1S/C23H26N6O3/c30-16-32-20(31)14-28-10-4-23(15-28)5-11-29(12-6-23)22-18-3-9-25-13-19(18)26-21(27-22)17-1-7-24-8-2-17/h1-3,7-9,13,16,20,31H,4-6,10-12,14-15H2
InChIKeyZCBJFPNWAPWJRP-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.87
Rot. Bonds6

About [1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate

[1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate (PubChem CID 170982598) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is [1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate.

Molecular Properties

Compound Name[1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate
PubChem CID170982598
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name[1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate
SMILESO=COC(O)CN1CCC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)C1
InChIInChI=1S/C23H26N6O3/c30-16-32-20(31)14-28-10-4-23(15-28)5-11-29(12-6-23)22-18-3-9-25-13-19(18)26-21(27-22)17-1-7-24-8-2-17/h1-3,7-9,13,16,20,31H,4-6,10-12,14-15H2
InChIKeyZCBJFPNWAPWJRP-UHFFFAOYSA-N
XLogP1.87
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate?
The IUPAC name of [1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate (CID 170982598) is [1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate.
What is the SMILES notation for [1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate?
The canonical SMILES for [1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate is O=COC(O)CN1CCC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)C1.
What is the InChIKey of [1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate?
The InChIKey is ZCBJFPNWAPWJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c30-16-32-20(31)14-28-10-4-23(15-28)5-11-29(12-6-23)22-18-3-9-25-13-19(18)26-21(27-22)17-1-7-24-8-2-17/h1-3,7-9,13,16,20,31H,4-6,10-12,14-15H2.
What are the key properties of [1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate?
[1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate has a molecular weight of 434.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl] formate is sourced from PubChem (CID 170982598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).