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

C16H26N4O2 — CID 56914189

IUPAC(4aS,8aR)-1-(3-hydroxypropyl)-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)N3CCCO)C2)cn1
InChIInChI=1S/C16H26N4O2/c1-18-10-13(9-17-18)11-19-7-5-15-14(12-19)3-4-16(22)20(15)6-2-8-21/h9-10,14-15,21H,2-8,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyMGBSLFWFGBQCNO-LSDHHAIUSA-N
MW306.41 g/mol
LogP0.62
Rot. Bonds5

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

(4aS,8aR)-1-(3-hydroxypropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56914189) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-hydroxypropyl)-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-(3-hydroxypropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56914189
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(4aS,8aR)-1-(3-hydroxypropyl)-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)N3CCCO)C2)cn1
InChIInChI=1S/C16H26N4O2/c1-18-10-13(9-17-18)11-19-7-5-15-14(12-19)3-4-16(22)20(15)6-2-8-21/h9-10,14-15,21H,2-8,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyMGBSLFWFGBQCNO-LSDHHAIUSA-N
XLogP0.62
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56914189) is (4aS,8aR)-1-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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)N3CCCO)C2)cn1.
What is the InChIKey of (4aS,8aR)-1-(3-hydroxypropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MGBSLFWFGBQCNO-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-18-10-13(9-17-18)11-19-7-5-15-14(12-19)3-4-16(22)20(15)6-2-8-21/h9-10,14-15,21H,2-8,11-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-hydroxypropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-hydroxypropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 306.41 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-hydroxypropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56914189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).