5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

C18H28N4O3 — CID 56898005

IUPAC5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1CC[C@H]2NCCC[C@]2(CO)C1
InChIInChI=1S/C18H28N4O3/c1-12-14(13(2)21-17(25)20-12)4-5-16(24)22-9-6-15-18(10-22,11-23)7-3-8-19-15/h15,19,23H,3-11H2,1-2H3,(H,20,21,25)/t15-,18-/m1/s1
InChIKeyAEUGSGUWUGMHJO-CRAIPNDOSA-N
MW348.45 g/mol
LogP0.28
Rot. Bonds4

About 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (PubChem CID 56898005) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
PubChem CID56898005
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1CC[C@H]2NCCC[C@]2(CO)C1
InChIInChI=1S/C18H28N4O3/c1-12-14(13(2)21-17(25)20-12)4-5-16(24)22-9-6-15-18(10-22,11-23)7-3-8-19-15/h15,19,23H,3-11H2,1-2H3,(H,20,21,25)/t15-,18-/m1/s1
InChIKeyAEUGSGUWUGMHJO-CRAIPNDOSA-N
XLogP0.28
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (CID 56898005) is 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CC[C@H]2NCCC[C@]2(CO)C1.
What is the InChIKey of 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The InChIKey is AEUGSGUWUGMHJO-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12-14(13(2)21-17(25)20-12)4-5-16(24)22-9-6-15-18(10-22,11-23)7-3-8-19-15/h15,19,23H,3-11H2,1-2H3,(H,20,21,25)/t15-,18-/m1/s1.
What are the key properties of 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one has a molecular weight of 348.45 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is sourced from PubChem (CID 56898005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).