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

C18H28N4O2 — CID 56886154

IUPAC(4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)CCc3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C18H28N4O2/c1-3-9-22-16-8-10-21(13-15(16)5-7-18(22)24)17(23)6-4-14-11-19-20(2)12-14/h11-12,15-16H,3-10,13H2,1-2H3/t15-,16+/m0/s1
InChIKeyNLKLJZORIHKQTF-JKSUJKDBSA-N
MW332.45 g/mol
LogP1.60
Rot. Bonds5

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

(4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56886154) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56886154
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)CCc3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C18H28N4O2/c1-3-9-22-16-8-10-21(13-15(16)5-7-18(22)24)17(23)6-4-14-11-19-20(2)12-14/h11-12,15-16H,3-10,13H2,1-2H3/t15-,16+/m0/s1
InChIKeyNLKLJZORIHKQTF-JKSUJKDBSA-N
XLogP1.60
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-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)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56886154) is (4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCN1C(=O)CC[C@H]2CN(C(=O)CCc3cnn(C)c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is NLKLJZORIHKQTF-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-3-9-22-16-8-10-21(13-15(16)5-7-18(22)24)17(23)6-4-14-11-19-20(2)12-14/h11-12,15-16H,3-10,13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 332.45 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56886154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).