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

C16H24N4O2 — CID 164639254

IUPAC(4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21
InChIInChI=1S/C16H24N4O2/c1-11(2)9-20-14-6-8-19(10-12(14)3-4-15(20)21)16(22)13-5-7-17-18-13/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3,(H,17,18)/t12-,14+/m1/s1
InChIKeyOWIFZYMXHSMWAI-OCCSQVGLSA-N
MW304.39 g/mol
LogP1.52
Rot. Bonds3

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

(4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164639254) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164639254
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21
InChIInChI=1S/C16H24N4O2/c1-11(2)9-20-14-6-8-19(10-12(14)3-4-15(20)21)16(22)13-5-7-17-18-13/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3,(H,17,18)/t12-,14+/m1/s1
InChIKeyOWIFZYMXHSMWAI-OCCSQVGLSA-N
XLogP1.52
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-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 (4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164639254) is (4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is OWIFZYMXHSMWAI-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-11(2)9-20-14-6-8-19(10-12(14)3-4-15(20)21)16(22)13-5-7-17-18-13/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3,(H,17,18)/t12-,14+/m1/s1.
What are the key properties of (4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 304.39 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(2-methylpropyl)-6-(1H-pyrazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164639254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).