(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H28N4O2 — CID 56888961

IUPAC(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1
InChIInChI=1S/C17H28N4O2/c1-19-11-14(10-18-19)12-20-8-6-16-15(13-20)4-5-17(23)21(16)7-2-3-9-22/h10-11,15-16,22H,2-9,12-13H2,1H3/t15-,16+/m0/s1
InChIKeyCXZSSBSPLSZUDA-JKSUJKDBSA-N
MW320.44 g/mol
LogP1.01
Rot. Bonds6

About (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56888961) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56888961
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1
InChIInChI=1S/C17H28N4O2/c1-19-11-14(10-18-19)12-20-8-6-16-15(13-20)4-5-17(23)21(16)7-2-3-9-22/h10-11,15-16,22H,2-9,12-13H2,1H3/t15-,16+/m0/s1
InChIKeyCXZSSBSPLSZUDA-JKSUJKDBSA-N
XLogP1.01
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (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) is (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)cn1.
What is the InChIKey of (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is CXZSSBSPLSZUDA-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-19-11-14(10-18-19)12-20-8-6-16-15(13-20)4-5-17(23)21(16)7-2-3-9-22/h10-11,15-16,22H,2-9,12-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 320.44 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56888961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).