3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C23H30N4O2 — CID 165419296

IUPAC3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4ccccn4c3=O)C2)[C@@H]2CCCCN21
InChIInChI=1S/C23H30N4O2/c1-2-7-19-16-12-17(20-8-3-5-10-26(19)20)15-25(14-16)22(28)18-13-24-21-9-4-6-11-27(21)23(18)29/h4,6,9,11,13,16-17,19-20H,2-3,5,7-8,10,12,14-15H2,1H3/t16-,17+,19-,20-/m0/s1
InChIKeyNFHOZLXPADLTHZ-HNJRGHQBSA-N
MW394.52 g/mol
LogP2.81
Rot. Bonds3

About 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 165419296) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID165419296
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4ccccn4c3=O)C2)[C@@H]2CCCCN21
InChIInChI=1S/C23H30N4O2/c1-2-7-19-16-12-17(20-8-3-5-10-26(19)20)15-25(14-16)22(28)18-13-24-21-9-4-6-11-27(21)23(18)29/h4,6,9,11,13,16-17,19-20H,2-3,5,7-8,10,12,14-15H2,1H3/t16-,17+,19-,20-/m0/s1
InChIKeyNFHOZLXPADLTHZ-HNJRGHQBSA-N
XLogP2.81
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

3-{[(4aR*,8aR*)-6-(3-methylbutyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 45932641
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 51336205
3-(2-Propan-2-ylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 60321271
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612977
3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612978
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612979
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 94612980
3-[(1S)-3-azabicyclo[3.3.1]non-3-ylcarbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
CID 132411828
3-[rel-(4aR,8aS)-octahydro-1,6-naphthyridin-6(2H)-ylcarbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
CID 146043356
3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 154920517
3-[(1'-acetyl-4,4'-bipiperidin-1-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
CID 155492026
7-chloro-2-[(1R,2S,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-ylmethyl]-4H-pyrido[1,2-a]pyrimidin-4-one
CID 155494434

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 165419296) is 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4ccccn4c3=O)C2)[C@@H]2CCCCN21.
What is the InChIKey of 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NFHOZLXPADLTHZ-HNJRGHQBSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-2-7-19-16-12-17(20-8-3-5-10-26(19)20)15-25(14-16)22(28)18-13-24-21-9-4-6-11-27(21)23(18)29/h4,6,9,11,13,16-17,19-20H,2-3,5,7-8,10,12,14-15H2,1H3/t16-,17+,19-,20-/m0/s1.
What are the key properties of 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 394.52 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 165419296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).