(1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one

C20H26N4O2 — CID 124911534

IUPAC(1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one
SMILESC[C@@]12CC[C@@H](C[C@H]1C(=O)N1CCCC1)[C@]1(C2)NC(=O)c2cccnc2N1
InChIInChI=1S/C20H26N4O2/c1-19-7-6-13(11-15(19)18(26)24-9-2-3-10-24)20(12-19)22-16-14(17(25)23-20)5-4-8-21-16/h4-5,8,13,15H,2-3,6-7,9-12H2,1H3,(H,21,22)(H,23,25)/t13-,15-,19-,20-/m0/s1
InChIKeyPOMGNNQCGADPQH-RGGPIECMSA-N
MW354.45 g/mol
LogP2.38
Rot. Bonds1

About (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one

(1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one (PubChem CID 124911534) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name(1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one
PubChem CID124911534
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one
SMILESC[C@@]12CC[C@@H](C[C@H]1C(=O)N1CCCC1)[C@]1(C2)NC(=O)c2cccnc2N1
InChIInChI=1S/C20H26N4O2/c1-19-7-6-13(11-15(19)18(26)24-9-2-3-10-24)20(12-19)22-16-14(17(25)23-20)5-4-8-21-16/h4-5,8,13,15H,2-3,6-7,9-12H2,1H3,(H,21,22)(H,23,25)/t13-,15-,19-,20-/m0/s1
InChIKeyPOMGNNQCGADPQH-RGGPIECMSA-N
XLogP2.38
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one (CID 124911534) is (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one is C[C@@]12CC[C@@H](C[C@H]1C(=O)N1CCCC1)[C@]1(C2)NC(=O)c2cccnc2N1.
What is the InChIKey of (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is POMGNNQCGADPQH-RGGPIECMSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-19-7-6-13(11-15(19)18(26)24-9-2-3-10-24)20(12-19)22-16-14(17(25)23-20)5-4-8-21-16/h4-5,8,13,15H,2-3,6-7,9-12H2,1H3,(H,21,22)(H,23,25)/t13-,15-,19-,20-/m0/s1.
What are the key properties of (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one?
(1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 354.45 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,2'R,4'S)-1'-methyl-2'-(pyrrolidine-1-carbonyl)spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 124911534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).