(4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C18H23N5O3 — CID 133130337

IUPAC(4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESCc1cc2nc(C(=O)N3CC[C@@H]4NCCC[C@@]4(C(=O)O)C3)cc(C)n2n1
InChIInChI=1S/C18H23N5O3/c1-11-8-15-20-13(9-12(2)23(15)21-11)16(24)22-7-4-14-18(10-22,17(25)26)5-3-6-19-14/h8-9,14,19H,3-7,10H2,1-2H3,(H,25,26)/t14-,18+/m0/s1
InChIKeyMNDFAVVSVYOJKI-KBXCAEBGSA-N
MW357.41 g/mol
LogP1.02
Rot. Bonds2

About (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 133130337) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID133130337
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESCc1cc2nc(C(=O)N3CC[C@@H]4NCCC[C@@]4(C(=O)O)C3)cc(C)n2n1
InChIInChI=1S/C18H23N5O3/c1-11-8-15-20-13(9-12(2)23(15)21-11)16(24)22-7-4-14-18(10-22,17(25)26)5-3-6-19-14/h8-9,14,19H,3-7,10H2,1-2H3,(H,25,26)/t14-,18+/m0/s1
InChIKeyMNDFAVVSVYOJKI-KBXCAEBGSA-N
XLogP1.02
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 133130337) is (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is Cc1cc2nc(C(=O)N3CC[C@@H]4NCCC[C@@]4(C(=O)O)C3)cc(C)n2n1.
What is the InChIKey of (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is MNDFAVVSVYOJKI-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11-8-15-20-13(9-12(2)23(15)21-11)16(24)22-7-4-14-18(10-22,17(25)26)5-3-6-19-14/h8-9,14,19H,3-7,10H2,1-2H3,(H,25,26)/t14-,18+/m0/s1.
What are the key properties of (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 133130337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).