8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

C21H20N6O2 — CID 43865106

IUPAC8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESO=c1c2cc3c(=O)n(-c4ncn[nH]4)ccc3nc2ccn1CCC1=CCCCC1
InChIInChI=1S/C21H20N6O2/c28-19-15-12-16-18(8-11-27(20(16)29)21-22-13-23-25-21)24-17(15)7-10-26(19)9-6-14-4-2-1-3-5-14/h4,7-8,10-13H,1-3,5-6,9H2,(H,22,23,25)
InChIKeyRWOLHWKXJGEHHJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.71
Rot. Bonds4

About 8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (PubChem CID 43865106) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.

Molecular Properties

Compound Name8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
PubChem CID43865106
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESO=c1c2cc3c(=O)n(-c4ncn[nH]4)ccc3nc2ccn1CCC1=CCCCC1
InChIInChI=1S/C21H20N6O2/c28-19-15-12-16-18(8-11-27(20(16)29)21-22-13-23-25-21)24-17(15)7-10-26(19)9-6-14-4-2-1-3-5-14/h4,7-8,10-13H,1-3,5-6,9H2,(H,22,23,25)
InChIKeyRWOLHWKXJGEHHJ-UHFFFAOYSA-N
XLogP2.71
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxopyridine-3-carboxylic acid
CID 82121678
1-[2-(cyclohexen-1-yl)ethyl]-2-oxopyridine-3-carbonitrile
CID 82115420
3-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
CID 658621
8-[3-(dimethylamino)propyl]-2-phenylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865004
7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 5054564
8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865025
2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 112785413
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507278
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71894588
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
3-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 4151608

Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The IUPAC name of 8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (CID 43865106) is 8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.
What is the SMILES notation for 8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The canonical SMILES for 8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is O=c1c2cc3c(=O)n(-c4ncn[nH]4)ccc3nc2ccn1CCC1=CCCCC1.
What is the InChIKey of 8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The InChIKey is RWOLHWKXJGEHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c28-19-15-12-16-18(8-11-27(20(16)29)21-22-13-23-25-21)24-17(15)7-10-26(19)9-6-14-4-2-1-3-5-14/h4,7-8,10-13H,1-3,5-6,9H2,(H,22,23,25).
What are the key properties of 8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione has a molecular weight of 388.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclohexen-1-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is sourced from PubChem (CID 43865106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).