(4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride

C16H17ClN6O2 — CID 170685604

IUPAC(4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride
SMILESC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)NC(=O)[C@H]2CN1.Cl
InChIInChI=1S/C16H16N6O2.ClH/c1-8-7-22-11(6-18-8)15(23)20-13-14(22)12-10(21(2)16(13)24)4-3-9(5-17)19-12;/h3-4,8,11,18H,6-7H2,1-2H3,(H,20,23);1H/t8-,11-;/m1./s1
InChIKeyFLPRMODXMFECQZ-JHQAJZDGSA-N
MW360.81 g/mol
LogP0.35
Rot. Bonds

About (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride

(4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride (PubChem CID 170685604) has the molecular formula C16H17ClN6O2 and a molecular weight of 360.81 g/mol. Its IUPAC name is (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride
PubChem CID170685604
Molecular FormulaC16H17ClN6O2
Molecular Weight360.81 g/mol
Exact Mass360.11
IUPAC Name(4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride
SMILESC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)NC(=O)[C@H]2CN1.Cl
InChIInChI=1S/C16H16N6O2.ClH/c1-8-7-22-11(6-18-8)15(23)20-13-14(22)12-10(21(2)16(13)24)4-3-9(5-17)19-12;/h3-4,8,11,18H,6-7H2,1-2H3,(H,20,23);1H/t8-,11-;/m1./s1
InChIKeyFLPRMODXMFECQZ-JHQAJZDGSA-N
XLogP0.35
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride with MolForge

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Related Compounds

8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile;dihydrochloride
CID 146466644
(4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 170685616
7-fluoro-5-methyl-8-[(3R)-3-methylpiperazin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466278
(4R,7R)-16-bromo-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylic acid
CID 174185511
6-(2,5-dimethylpiperazin-1-yl)pyridine-2-carbonitrile
CID 64983613
4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
CID 156754807
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466189
8-[4-[bis(4-methylphenyl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156529623
8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466089
4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid
CID 146466649
8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146529826
4-[(2R,5S)-2,5-dimethylpiperidin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156527421

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride?
The IUPAC name of (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride (CID 170685604) is (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride.
What is the SMILES notation for (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride?
The canonical SMILES for (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride is C[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)NC(=O)[C@H]2CN1.Cl.
What is the InChIKey of (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride?
The InChIKey is FLPRMODXMFECQZ-JHQAJZDGSA-N. The full InChI is InChI=1S/C16H16N6O2.ClH/c1-8-7-22-11(6-18-8)15(23)20-13-14(22)12-10(21(2)16(13)24)4-3-9(5-17)19-12;/h3-4,8,11,18H,6-7H2,1-2H3,(H,20,23);1H/t8-,11-;/m1./s1.
What are the key properties of (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride?
(4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride has a molecular weight of 360.81 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4,12-dimethyl-8,11-dioxo-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile;hydrochloride is sourced from PubChem (CID 170685604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).