4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one

C21H23ClN6O2 — CID 90644467

IUPAC4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one
SMILESCn1ncc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2cc(=O)n(C)c4ncccc24)C3)c1Cl
InChIInChI=1S/C21H23ClN6O2/c1-26-18(29)10-17(15-4-3-7-23-20(15)26)25-12-8-13-5-6-14(9-12)28(13)21(30)16-11-24-27(2)19(16)22/h3-4,7,10-14,25H,5-6,8-9H2,1-2H3/t12?,13-,14+
InChIKeyIMALFRARGBYHGG-AGUYFDCRSA-N
MW426.91 g/mol
LogP2.57
Rot. Bonds3

About 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one

4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one (PubChem CID 90644467) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one
PubChem CID90644467
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one
SMILESCn1ncc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2cc(=O)n(C)c4ncccc24)C3)c1Cl
InChIInChI=1S/C21H23ClN6O2/c1-26-18(29)10-17(15-4-3-7-23-20(15)26)25-12-8-13-5-6-14(9-12)28(13)21(30)16-11-24-27(2)19(16)22/h3-4,7,10-14,25H,5-6,8-9H2,1-2H3/t12?,13-,14+
InChIKeyIMALFRARGBYHGG-AGUYFDCRSA-N
XLogP2.57
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one?
The IUPAC name of 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one (CID 90644467) is 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one.
What is the SMILES notation for 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one?
The canonical SMILES for 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one is Cn1ncc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2cc(=O)n(C)c4ncccc24)C3)c1Cl.
What is the InChIKey of 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one?
The InChIKey is IMALFRARGBYHGG-AGUYFDCRSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-26-18(29)10-17(15-4-3-7-23-20(15)26)25-12-8-13-5-6-14(9-12)28(13)21(30)16-11-24-27(2)19(16)22/h3-4,7,10-14,25H,5-6,8-9H2,1-2H3/t12?,13-,14+.
What are the key properties of 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one?
4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one has a molecular weight of 426.91 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-8-(5-chloro-1-methylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-methyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 90644467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).