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

C16H26N4O2 — CID 134701475

IUPAC(4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCCn1ccc(CN2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)n1
InChIInChI=1S/C16H26N4O2/c1-3-20-9-5-13(17-20)11-19-10-7-16(15(21)22)6-4-8-18(2)14(16)12-19/h5,9,14H,3-4,6-8,10-12H2,1-2H3,(H,21,22)/t14-,16+/m1/s1
InChIKeyMNNNZSXZLJBYTI-ZBFHGGJFSA-N
MW306.41 g/mol
LogP1.27
Rot. Bonds4

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

(4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 134701475) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID134701475
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCCn1ccc(CN2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)n1
InChIInChI=1S/C16H26N4O2/c1-3-20-9-5-13(17-20)11-19-10-7-16(15(21)22)6-4-8-18(2)14(16)12-19/h5,9,14H,3-4,6-8,10-12H2,1-2H3,(H,21,22)/t14-,16+/m1/s1
InChIKeyMNNNZSXZLJBYTI-ZBFHGGJFSA-N
XLogP1.27
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-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-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 134701475) is (4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-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-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CCn1ccc(CN2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)n1.
What is the InChIKey of (4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is MNNNZSXZLJBYTI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-3-20-9-5-13(17-20)11-19-10-7-16(15(21)22)6-4-8-18(2)14(16)12-19/h5,9,14H,3-4,6-8,10-12H2,1-2H3,(H,21,22)/t14-,16+/m1/s1.
What are the key properties of (4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 134701475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).