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

C15H22N2O3 — CID 134713747

IUPAC(4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(Cc3ccoc3)C[C@@H]12
InChIInChI=1S/C15H22N2O3/c1-16-6-2-4-15(14(18)19)5-7-17(10-13(15)16)9-12-3-8-20-11-12/h3,8,11,13H,2,4-7,9-10H2,1H3,(H,18,19)/t13-,15+/m1/s1
InChIKeyKKDWYPFWFSWJAH-HIFRSBDPSA-N
MW278.35 g/mol
LogP1.65
Rot. Bonds3

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

(4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 134713747) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID134713747
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(Cc3ccoc3)C[C@@H]12
InChIInChI=1S/C15H22N2O3/c1-16-6-2-4-15(14(18)19)5-7-17(10-13(15)16)9-12-3-8-20-11-12/h3,8,11,13H,2,4-7,9-10H2,1H3,(H,18,19)/t13-,15+/m1/s1
InChIKeyKKDWYPFWFSWJAH-HIFRSBDPSA-N
XLogP1.65
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 134713747) is (4aS,8aS)-7-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(Cc3ccoc3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is KKDWYPFWFSWJAH-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16-6-2-4-15(14(18)19)5-7-17(10-13(15)16)9-12-3-8-20-11-12/h3,8,11,13H,2,4-7,9-10H2,1H3,(H,18,19)/t13-,15+/m1/s1.
What are the key properties of (4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 134713747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).