5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

C22H27N7O2 — CID 4852794

IUPAC5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3CCC1=CCCCC1
InChIInChI=1S/C22H27N7O2/c1-28(9-10-30)21-15(12-23)17-14-11-16(31)29(8-7-13-5-3-2-4-6-13)22(14)27-20(25)18(17)19(24)26-21/h5,30H,2-4,6-11H2,1H3,(H2,24,26)(H2,25,27)
InChIKeyGNALFHZXJYBRLW-UHFFFAOYSA-N
MW421.51 g/mol
LogP1.87
Rot. Bonds6

About 5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 4852794) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID4852794
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3CCC1=CCCCC1
InChIInChI=1S/C22H27N7O2/c1-28(9-10-30)21-15(12-23)17-14-11-16(31)29(8-7-13-5-3-2-4-6-13)22(14)27-20(25)18(17)19(24)26-21/h5,30H,2-4,6-11H2,1H3,(H2,24,26)(H2,25,27)
InChIKeyGNALFHZXJYBRLW-UHFFFAOYSA-N
XLogP1.87
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4517153
5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4009619
8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4542822
1-[2-(cyclohexen-1-yl)ethyl]-2-oxopyridine-3-carbonitrile
CID 82115420
1-[2-(cyclopenten-1-yl)ethyl]pyrrolidine-2,5-dione
CID 13247225
(1S,2S,6S,7S)-4-[2-(cyclohexen-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306611
2-[2-hydroxyethyl(methyl)amino]-4-methyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 53368505
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 52937766
5,6-diamino-3-[(2S)-butan-2-yl]-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 25339470
2-[1-[2-(cyclohexen-1-yl)ethyl]imidazol-2-yl]sulfanylethanol
CID 94690828
1-[2-(cyclohexen-1-yl)ethyl]-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 113182346
6-(cyclohexen-1-yl)-3-oxohexanenitrile
CID 121011006

Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 4852794) is 5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3CCC1=CCCCC1.
What is the InChIKey of 5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is GNALFHZXJYBRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-28(9-10-30)21-15(12-23)17-14-11-16(31)29(8-7-13-5-3-2-4-6-13)22(14)27-20(25)18(17)19(24)26-21/h5,30H,2-4,6-11H2,1H3,(H2,24,26)(H2,25,27).
What are the key properties of 5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 421.51 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 4852794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).