(4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H30N4O2 — CID 56883947

IUPAC(4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCc1cncnc1N1CC[C@@H]2[C@@H](CCC(=O)N2CCCOC)C1
InChIInChI=1S/C19H30N4O2/c1-3-5-15-12-20-14-21-19(15)22-10-8-17-16(13-22)6-7-18(24)23(17)9-4-11-25-2/h12,14,16-17H,3-11,13H2,1-2H3/t16-,17+/m0/s1
InChIKeyKJAXEYBKYYPLPJ-DLBZAZTESA-N
MW346.48 g/mol
LogP2.28
Rot. Bonds7

About (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56883947) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56883947
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCc1cncnc1N1CC[C@@H]2[C@@H](CCC(=O)N2CCCOC)C1
InChIInChI=1S/C19H30N4O2/c1-3-5-15-12-20-14-21-19(15)22-10-8-17-16(13-22)6-7-18(24)23(17)9-4-11-25-2/h12,14,16-17H,3-11,13H2,1-2H3/t16-,17+/m0/s1
InChIKeyKJAXEYBKYYPLPJ-DLBZAZTESA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

5-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
CID 121596830
US9193689, Ref-1
CID 121596831
3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
CID 121596841
US11077113, Example 6
CID 162533416
2-(3-Hydroxypropyl)-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70707165
2-Cyclopentyl-8-(5-propyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70756429
2-(2-Methoxyethyl)-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70769782
2-Cyclopentyl-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70786979
9-(5-Ethyl-2-methylpyrimidin-4-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70722334
(6S)-2-propan-2-yl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96398619
2-cyclopentyl-1-[2-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-8-yl]ethan-1-one
CID 131702477
(6R)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 164641719

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56883947) is (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCc1cncnc1N1CC[C@@H]2[C@@H](CCC(=O)N2CCCOC)C1.
What is the InChIKey of (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is KJAXEYBKYYPLPJ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H30N4O2/c1-3-5-15-12-20-14-21-19(15)22-10-8-17-16(13-22)6-7-18(24)23(17)9-4-11-25-2/h12,14,16-17H,3-11,13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 346.48 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56883947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).