1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one

C20H32N4O2 — CID 56853904

IUPAC1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
SMILESCCCc1cc(C(=O)N2CCC[C@@H]3CN(C(=O)C(C)C)CC[C@H]32)n(C)n1
InChIInChI=1S/C20H32N4O2/c1-5-7-16-12-18(22(4)21-16)20(26)24-10-6-8-15-13-23(11-9-17(15)24)19(25)14(2)3/h12,14-15,17H,5-11,13H2,1-4H3/t15-,17-/m1/s1
InChIKeyGJLMLLMDIKHVMS-NVXWUHKLSA-N
MW360.50 g/mol
LogP2.48
Rot. Bonds4

About 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one

1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one (PubChem CID 56853904) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
PubChem CID56853904
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
SMILESCCCc1cc(C(=O)N2CCC[C@@H]3CN(C(=O)C(C)C)CC[C@H]32)n(C)n1
InChIInChI=1S/C20H32N4O2/c1-5-7-16-12-18(22(4)21-16)20(26)24-10-6-8-15-13-23(11-9-17(15)24)19(25)14(2)3/h12,14-15,17H,5-11,13H2,1-4H3/t15-,17-/m1/s1
InChIKeyGJLMLLMDIKHVMS-NVXWUHKLSA-N
XLogP2.48
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one (CID 56853904) is 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one is CCCc1cc(C(=O)N2CCC[C@@H]3CN(C(=O)C(C)C)CC[C@H]32)n(C)n1.
What is the InChIKey of 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
The InChIKey is GJLMLLMDIKHVMS-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-5-7-16-12-18(22(4)21-16)20(26)24-10-6-8-15-13-23(11-9-17(15)24)19(25)14(2)3/h12,14-15,17H,5-11,13H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one?
1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one has a molecular weight of 360.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-1-(1-methyl-3-propylpyrazole-5-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56853904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).