6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H26N4O — CID 136988503

IUPAC6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CN(C[C@@H]1CCCN3CCCC[C@H]13)CC2
InChIInChI=1S/C17H26N4O/c22-17-14-11-20(9-6-15(14)18-12-19-17)10-13-4-3-8-21-7-2-1-5-16(13)21/h12-13,16H,1-11H2,(H,18,19,22)/t13-,16+/m0/s1
InChIKeyLJSBRHQTSNYAFQ-XJKSGUPXSA-N
MW302.42 g/mol
LogP1.39
Rot. Bonds2

About 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136988503) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136988503
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CN(C[C@@H]1CCCN3CCCC[C@H]13)CC2
InChIInChI=1S/C17H26N4O/c22-17-14-11-20(9-6-15(14)18-12-19-17)10-13-4-3-8-21-7-2-1-5-16(13)21/h12-13,16H,1-11H2,(H,18,19,22)/t13-,16+/m0/s1
InChIKeyLJSBRHQTSNYAFQ-XJKSGUPXSA-N
XLogP1.39
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-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

7-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136052627
7-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136100599
7-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136112972
7-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136661785
6-[(1'-methyl-1,4'-bipiperidin-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 136988453

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136988503) is 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1CN(C[C@@H]1CCCN3CCCC[C@H]13)CC2.
What is the InChIKey of 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LJSBRHQTSNYAFQ-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H26N4O/c22-17-14-11-20(9-6-15(14)18-12-19-17)10-13-4-3-8-21-7-2-1-5-16(13)21/h12-13,16H,1-11H2,(H,18,19,22)/t13-,16+/m0/s1.
What are the key properties of 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 302.42 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136988503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).