(6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

C21H28N4O2 — CID 95888964

IUPAC(6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1C[C@@]2(CCCN(Cc3cc(=O)n4ccc(C)cc4n3)C2)CCC1=O
InChIInChI=1S/C21H28N4O2/c1-3-24-15-21(8-5-19(24)26)7-4-9-23(14-21)13-17-12-20(27)25-10-6-16(2)11-18(25)22-17/h6,10-12H,3-5,7-9,13-15H2,1-2H3/t21-/m0/s1
InChIKeyXIWRUAYFEDHELX-NRFANRHFSA-N
MW368.48 g/mol
LogP2.23
Rot. Bonds3

About (6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 95888964) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID95888964
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1C[C@@]2(CCCN(Cc3cc(=O)n4ccc(C)cc4n3)C2)CCC1=O
InChIInChI=1S/C21H28N4O2/c1-3-24-15-21(8-5-19(24)26)7-4-9-23(14-21)13-17-12-20(27)25-10-6-16(2)11-18(25)22-17/h6,10-12H,3-5,7-9,13-15H2,1-2H3/t21-/m0/s1
InChIKeyXIWRUAYFEDHELX-NRFANRHFSA-N
XLogP2.23
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 95888964) is (6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is CCN1C[C@@]2(CCCN(Cc3cc(=O)n4ccc(C)cc4n3)C2)CCC1=O.
What is the InChIKey of (6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is XIWRUAYFEDHELX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-24-15-21(8-5-19(24)26)7-4-9-23(14-21)13-17-12-20(27)25-10-6-16(2)11-18(25)22-17/h6,10-12H,3-5,7-9,13-15H2,1-2H3/t21-/m0/s1.
What are the key properties of (6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 368.48 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-ethyl-8-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 95888964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).