(4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C17H24N4O2 — CID 135115160

IUPAC(4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3cc(C4CC4)ncn3)C[C@@H]12
InChIInChI=1S/C17H24N4O2/c1-20-7-2-5-17(16(22)23)6-8-21(10-14(17)20)15-9-13(12-3-4-12)18-11-19-15/h9,11-12,14H,2-8,10H2,1H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyUFUFYLOUZVCRQD-PBHICJAKSA-N
MW316.40 g/mol
LogP1.73
Rot. Bonds3

About (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135115160) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135115160
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3cc(C4CC4)ncn3)C[C@@H]12
InChIInChI=1S/C17H24N4O2/c1-20-7-2-5-17(16(22)23)6-8-21(10-14(17)20)15-9-13(12-3-4-12)18-11-19-15/h9,11-12,14H,2-8,10H2,1H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyUFUFYLOUZVCRQD-PBHICJAKSA-N
XLogP1.73
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135115160) is (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(c3cc(C4CC4)ncn3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is UFUFYLOUZVCRQD-PBHICJAKSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-20-7-2-5-17(16(22)23)6-8-21(10-14(17)20)15-9-13(12-3-4-12)18-11-19-15/h9,11-12,14H,2-8,10H2,1H3,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135115160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).