2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide

C25H31N5O5 — CID 4502795

IUPAC2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
SMILESCC(C)OCCCNC(=O)C(C#N)=Cc1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O
InChIInChI=1S/C25H31N5O5/c1-18(2)33-13-5-9-27-23(31)19(17-26)16-20-22(28-21-6-3-4-10-30(21)24(20)32)29-11-7-25(8-12-29)34-14-15-35-25/h3-4,6,10,16,18H,5,7-9,11-15H2,1-2H3,(H,27,31)
InChIKeyUZRCFFXYLXDBIA-UHFFFAOYSA-N
MW481.55 g/mol
LogP1.88
Rot. Bonds8

About 2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide

2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide (PubChem CID 4502795) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
PubChem CID4502795
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
SMILESCC(C)OCCCNC(=O)C(C#N)=Cc1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O
InChIInChI=1S/C25H31N5O5/c1-18(2)33-13-5-9-27-23(31)19(17-26)16-20-22(28-21-6-3-4-10-30(21)24(20)32)29-11-7-25(8-12-29)34-14-15-35-25/h3-4,6,10,16,18H,5,7-9,11-15H2,1-2H3,(H,27,31)
InChIKeyUZRCFFXYLXDBIA-UHFFFAOYSA-N
XLogP1.88
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide (CID 4502795) is 2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide is CC(C)OCCCNC(=O)C(C#N)=Cc1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O.
What is the InChIKey of 2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
The InChIKey is UZRCFFXYLXDBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-18(2)33-13-5-9-27-23(31)19(17-26)16-20-22(28-21-6-3-4-10-30(21)24(20)32)29-11-7-25(8-12-29)34-14-15-35-25/h3-4,6,10,16,18H,5,7-9,11-15H2,1-2H3,(H,27,31).
What are the key properties of 2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide?
2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide has a molecular weight of 481.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide is sourced from PubChem (CID 4502795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).