(5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

C22H23N5O3 — CID 163307041

IUPAC(5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C([C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C22H23N5O3/c28-19-14-7-9-26(11-18(14)23-12-24-19)20(29)16-10-13-4-3-8-27(13)22(16)15-5-1-2-6-17(15)25-21(22)30/h1-2,5-6,12-13,16H,3-4,7-11H2,(H,25,30)(H,23,24,28)/t13-,16-,22+/m1/s1
InChIKeyWJAXFWFTXHVHCT-XNVILDLWSA-N
MW405.46 g/mol
LogP0.99
Rot. Bonds1

About (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

(5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 163307041) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
PubChem CID163307041
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C([C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C22H23N5O3/c28-19-14-7-9-26(11-18(14)23-12-24-19)20(29)16-10-13-4-3-8-27(13)22(16)15-5-1-2-6-17(15)25-21(22)30/h1-2,5-6,12-13,16H,3-4,7-11H2,(H,25,30)(H,23,24,28)/t13-,16-,22+/m1/s1
InChIKeyWJAXFWFTXHVHCT-XNVILDLWSA-N
XLogP0.99
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one with MolForge

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Related Compounds

(5R,6S,8R)-6-(piperazine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163315487
(5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163306913
(5R,6R,8R)-6-(3-phenoxyazetidine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163309415
(5R,6R,8R)-6-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163307955
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
(2R,3R,8R)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163312369
(2S,3R,8R)-N-(4-methylcyclohexyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695936
(2S,3R,8R)-2'-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163304744
7-[(2R,5R)-5-phenylpyrrolidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 155495679
(2R,3R,8R)-N-(2-hydroxyethyl)-N-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163306683
(2S,3R,8R)-N-[(1-methylimidazol-2-yl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695063
(2S,3R,8R)-N-[(2-amino-3-pyridinyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164699982

Frequently Asked Questions

What is the IUPAC name of (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 163307041) is (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is O=C([C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The InChIKey is WJAXFWFTXHVHCT-XNVILDLWSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-19-14-7-9-26(11-18(14)23-12-24-19)20(29)16-10-13-4-3-8-27(13)22(16)15-5-1-2-6-17(15)25-21(22)30/h1-2,5-6,12-13,16H,3-4,7-11H2,(H,25,30)(H,23,24,28)/t13-,16-,22+/m1/s1.
What are the key properties of (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
(5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 405.46 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 163307041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).