8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

C22H23N5O2 — CID 124907828

IUPAC8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESC[C@H]1[C@H](C)CCC[C@H]1n1ccc2nc3ccn(-c4ccn[nH]4)c(=O)c3cc2c1=O
InChIInChI=1S/C22H23N5O2/c1-13-4-3-5-19(14(13)2)26-10-7-17-15(21(26)28)12-16-18(24-17)8-11-27(22(16)29)20-6-9-23-25-20/h6-14,19H,3-5H2,1-2H3,(H,23,25)/t13-,14+,19-/m1/s1
InChIKeyGMBJHBDZXWAQAP-BIENJYKASA-N
MW389.46 g/mol
LogP3.42
Rot. Bonds2

About 8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (PubChem CID 124907828) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.

Molecular Properties

Compound Name8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
PubChem CID124907828
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESC[C@H]1[C@H](C)CCC[C@H]1n1ccc2nc3ccn(-c4ccn[nH]4)c(=O)c3cc2c1=O
InChIInChI=1S/C22H23N5O2/c1-13-4-3-5-19(14(13)2)26-10-7-17-15(21(26)28)12-16-18(24-17)8-11-27(22(16)29)20-6-9-23-25-20/h6-14,19H,3-5H2,1-2H3,(H,23,25)/t13-,14+,19-/m1/s1
InChIKeyGMBJHBDZXWAQAP-BIENJYKASA-N
XLogP3.42
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 124907943
8-cyclopentyl-2-pyridin-4-ylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865142
8-cyclopropyl-2-pyridin-4-ylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865167
1-piperidin-4-yl-3-(1H-pyrazol-5-yl)imidazol-2-one
CID 96597895
5-nitroso-2-(1H-pyrazol-5-yl)isoquinolin-1-one
CID 89125184
1-(2,3-dimethylcyclohexyl)benzimidazol-5-amine
CID 62508321
11-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-ethyl-5-(4-fluorophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 124908601
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911208
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911209
5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 124908569
6-(2,3-dimethylcyclohexyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 126478886
13-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 124818032

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The IUPAC name of 8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (CID 124907828) is 8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.
What is the SMILES notation for 8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The canonical SMILES for 8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is C[C@H]1[C@H](C)CCC[C@H]1n1ccc2nc3ccn(-c4ccn[nH]4)c(=O)c3cc2c1=O.
What is the InChIKey of 8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The InChIKey is GMBJHBDZXWAQAP-BIENJYKASA-N. The full InChI is InChI=1S/C22H23N5O2/c1-13-4-3-5-19(14(13)2)26-10-7-17-15(21(26)28)12-16-18(24-17)8-11-27(22(16)29)20-6-9-23-25-20/h6-14,19H,3-5H2,1-2H3,(H,23,25)/t13-,14+,19-/m1/s1.
What are the key properties of 8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione has a molecular weight of 389.46 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(1H-pyrazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is sourced from PubChem (CID 124907828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).