6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

C29H36N6O3S — CID 139370598

IUPAC6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)ccc2n1
InChIInChI=1S/C29H36N6O3S/c1-39-26-31-17-22-23(32-26)9-14-33(25(22)36)20-29(38)12-15-34(19-28(29)10-5-6-11-28)27(37)35-16-13-30-18-24(35)21-7-3-2-4-8-21/h2-4,7-9,14,17,24,30,38H,5-6,10-13,15-16,18-20H2,1H3/t24-,29+/m0/s1
InChIKeyGBEWXLCPICSCFG-PWUYWRBVSA-N
MW548.71 g/mol
LogP3.28
Rot. Bonds4

About 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 139370598) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
PubChem CID139370598
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)ccc2n1
InChIInChI=1S/C29H36N6O3S/c1-39-26-31-17-22-23(32-26)9-14-33(25(22)36)20-29(38)12-15-34(19-28(29)10-5-6-11-28)27(37)35-16-13-30-18-24(35)21-7-3-2-4-8-21/h2-4,7-9,14,17,24,30,38H,5-6,10-13,15-16,18-20H2,1H3/t24-,29+/m0/s1
InChIKeyGBEWXLCPICSCFG-PWUYWRBVSA-N
XLogP3.28
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

US11807646, Example 185
CID 139369838
US11807646, Example 171
CID 139370249
US11807646, Example 274
CID 146671365
N-(1-Benzylpiperidin-4-YL)-4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxamide
CID 20913573
2-(Methylsulfanyl)-4-phenyl-N-[3-(4-propylpiperazin-1-YL)propyl]pyrimidine-5-carboxamide
CID 20913684
N-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 97903120
2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-2-ylethyl)pyrimidine-5-carboxamide
CID 23548276
2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide
CID 23548289
6-[[10-Hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 139369841
2-[[10-Hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-2,7-naphthyridin-1-one
CID 139370253
6-[[(10S)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
CID 139370263
6-[(10-Hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
CID 139370266

Frequently Asked Questions

What is the IUPAC name of 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (CID 139370598) is 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is CSc1ncc2c(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)ccc2n1.
What is the InChIKey of 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is GBEWXLCPICSCFG-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-39-26-31-17-22-23(32-26)9-14-33(25(22)36)20-29(38)12-15-34(19-28(29)10-5-6-11-28)27(37)35-16-13-30-18-24(35)21-7-3-2-4-8-21/h2-4,7-9,14,17,24,30,38H,5-6,10-13,15-16,18-20H2,1H3/t24-,29+/m0/s1.
What are the key properties of 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 548.71 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 139370598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).