(1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C22H25N5O4 — CID 95807567

IUPAC(1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@@H]3C1=O
InChIInChI=1S/C22H25N5O4/c1-25-12-21-6-5-14(31-21)15(16(21)20(25)30)19(29)27-10-7-22(8-11-27)24-18(28)13-4-3-9-23-17(13)26(22)2/h3-6,9,14-16H,7-8,10-12H2,1-2H3,(H,24,28)/t14-,15+,16-,21-/m1/s1
InChIKeyRUOFSJFYLUGBQO-DXEZIKHYSA-N
MW423.47 g/mol
LogP-0.01
Rot. Bonds1

About (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 95807567) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID95807567
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@@H]3C1=O
InChIInChI=1S/C22H25N5O4/c1-25-12-21-6-5-14(31-21)15(16(21)20(25)30)19(29)27-10-7-22(8-11-27)24-18(28)13-4-3-9-23-17(13)26(22)2/h3-6,9,14-16H,7-8,10-12H2,1-2H3,(H,24,28)/t14-,15+,16-,21-/m1/s1
InChIKeyRUOFSJFYLUGBQO-DXEZIKHYSA-N
XLogP-0.01
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

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Related Compounds

(1R,5S,6R,7S)-3-methyl-6-(4-pyridin-3-ylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 72851352
(1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 135100272
3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 110242492
1-methyl-1'-(pyridine-4-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 95807541
(1S,5S,6R,7S)-3-methyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98066725
(1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124830620
1-methylspiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 46950560
1'-(3-imidazol-1-ylpropanoyl)-1-methylspiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 126468141
1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 16675928
1-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 16669052
(1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70782116
6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 110220601

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 95807567) is (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@@H]3C1=O.
What is the InChIKey of (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is RUOFSJFYLUGBQO-DXEZIKHYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-25-12-21-6-5-14(31-21)15(16(21)20(25)30)19(29)27-10-7-22(8-11-27)24-18(28)13-4-3-9-23-17(13)26(22)2/h3-6,9,14-16H,7-8,10-12H2,1-2H3,(H,24,28)/t14-,15+,16-,21-/m1/s1.
What are the key properties of (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 423.47 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 95807567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).