(1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H26N4O2 — CID 164698643

IUPAC(1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4ccccc4n3)C2)c2cccc(=O)n21
InChIInChI=1S/C23H26N4O2/c1-2-6-19-16-11-17(20-7-5-9-22(28)27(19)20)14-25(13-16)15-18-12-23(29)26-10-4-3-8-21(26)24-18/h3-5,7-10,12,16-17,19H,2,6,11,13-15H2,1H3/t16-,17+,19-/m0/s1
InChIKeyKKAOEGJEFNOJPY-SCTDSRPQSA-N
MW390.49 g/mol
LogP2.82
Rot. Bonds4

About (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164698643) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164698643
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4ccccc4n3)C2)c2cccc(=O)n21
InChIInChI=1S/C23H26N4O2/c1-2-6-19-16-11-17(20-7-5-9-22(28)27(19)20)14-25(13-16)15-18-12-23(29)26-10-4-3-8-21(26)24-18/h3-5,7-10,12,16-17,19H,2,6,11,13-15H2,1H3/t16-,17+,19-/m0/s1
InChIKeyKKAOEGJEFNOJPY-SCTDSRPQSA-N
XLogP2.82
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 142511344
7-Methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60330904
(1R,5S)-3-((8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71754632
(1R,5S)-3-((4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71754734
(1R,5S)-3-((7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one hydrochloride
CID 71754957
(1S,5R)-3-[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 71754958
(1R,5S)-3-((6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71755121
(1R,9S)-11-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982318
(1R,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982355
(1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982452
(1R,9S)-11-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982559
(1S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125290109

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164698643) is (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4ccccc4n3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KKAOEGJEFNOJPY-SCTDSRPQSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-2-6-19-16-11-17(20-7-5-9-22(28)27(19)20)14-25(13-16)15-18-12-23(29)26-10-4-3-8-21(26)24-18/h3-5,7-10,12,16-17,19H,2,6,11,13-15H2,1H3/t16-,17+,19-/m0/s1.
What are the key properties of (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 390.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164698643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).