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

C17H28N4O2 — CID 134713383

IUPAC(4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1nc(CN2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)n(C)c1C
InChIInChI=1S/C17H28N4O2/c1-12-13(2)20(4)15(18-12)11-21-9-7-17(16(22)23)6-5-8-19(3)14(17)10-21/h14H,5-11H2,1-4H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyZEYFNLLVXXAWEX-PBHICJAKSA-N
MW320.44 g/mol
LogP1.41
Rot. Bonds3

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

(4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 134713383) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID134713383
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCc1nc(CN2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)n(C)c1C
InChIInChI=1S/C17H28N4O2/c1-12-13(2)20(4)15(18-12)11-21-9-7-17(16(22)23)6-5-8-19(3)14(17)10-21/h14H,5-11H2,1-4H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyZEYFNLLVXXAWEX-PBHICJAKSA-N
XLogP1.41
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)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)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 134713383) is (4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is Cc1nc(CN2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)n(C)c1C.
What is the InChIKey of (4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is ZEYFNLLVXXAWEX-PBHICJAKSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-12-13(2)20(4)15(18-12)11-21-9-7-17(16(22)23)6-5-8-19(3)14(17)10-21/h14H,5-11H2,1-4H3,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of (4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 320.44 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-7-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 134713383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).