3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide

C18H28N4O3 — CID 72906191

IUPAC3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide
SMILESO=C(CC[C@@H]1CCCN2CCCC[C@H]12)NCCc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C18H28N4O3/c23-16(19-9-8-15-20-17(24)12-18(25)21-15)7-6-13-4-3-11-22-10-2-1-5-14(13)22/h12-14H,1-11H2,(H,19,23)(H2,20,21,24,25)/t13-,14+/m0/s1
InChIKeyVJSLOCZXWZHMQF-UONOGXRCSA-N
MW348.45 g/mol
LogP1.18
Rot. Bonds6

About 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide

3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide (PubChem CID 72906191) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide
PubChem CID72906191
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide
SMILESO=C(CC[C@@H]1CCCN2CCCC[C@H]12)NCCc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C18H28N4O3/c23-16(19-9-8-15-20-17(24)12-18(25)21-15)7-6-13-4-3-11-22-10-2-1-5-14(13)22/h12-14H,1-11H2,(H,19,23)(H2,20,21,24,25)/t13-,14+/m0/s1
InChIKeyVJSLOCZXWZHMQF-UONOGXRCSA-N
XLogP1.18
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide?
The IUPAC name of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide (CID 72906191) is 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide?
The canonical SMILES for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide is O=C(CC[C@@H]1CCCN2CCCC[C@H]12)NCCc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide?
The InChIKey is VJSLOCZXWZHMQF-UONOGXRCSA-N. The full InChI is InChI=1S/C18H28N4O3/c23-16(19-9-8-15-20-17(24)12-18(25)21-15)7-6-13-4-3-11-22-10-2-1-5-14(13)22/h12-14H,1-11H2,(H,19,23)(H2,20,21,24,25)/t13-,14+/m0/s1.
What are the key properties of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide?
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide has a molecular weight of 348.45 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide is sourced from PubChem (CID 72906191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).