(4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H28N4O3 — CID 56894110

IUPAC(4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1
InChIInChI=1S/C18H28N4O3/c1-2-21-13-15(11-19-21)18(25)20-9-7-16-14(12-20)5-6-17(24)22(16)8-3-4-10-23/h11,13-14,16,23H,2-10,12H2,1H3/t14-,16+/m0/s1
InChIKeyCIOWSBBNZNCORO-GOEBONIOSA-N
MW348.45 g/mol
LogP1.13
Rot. Bonds6

About (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56894110) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56894110
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1
InChIInChI=1S/C18H28N4O3/c1-2-21-13-15(11-19-21)18(25)20-9-7-16-14(12-20)5-6-17(24)22(16)8-3-4-10-23/h11,13-14,16,23H,2-10,12H2,1H3/t14-,16+/m0/s1
InChIKeyCIOWSBBNZNCORO-GOEBONIOSA-N
XLogP1.13
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

8-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70755109
(4aS*,8aS*)-2-(cyclobutylcarbonyl)-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72881861
(4aS*,8aS*)-2-cyclohexyl-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72883110
2-(2-hydroxypropyl)-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72894886
(4aS*,8aS*)-2-(cyclopentylcarbonyl)-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72923731
3-{(3R*,4S*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72904151
9-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72932265
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 129490806
(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164634453
2-(3-hydroxypropyl)-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72892336
1-[4-(Piperidine-1-carbonyl)cyclohexyl]pyrazole-4-carbaldehyde
CID 155469916
(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56888961

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56894110) is (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCn1cc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1.
What is the InChIKey of (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is CIOWSBBNZNCORO-GOEBONIOSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-2-21-13-15(11-19-21)18(25)20-9-7-16-14(12-20)5-6-17(24)22(16)8-3-4-10-23/h11,13-14,16,23H,2-10,12H2,1H3/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 348.45 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(1-ethylpyrazole-4-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56894110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).