(1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C20H22N4O2 — CID 56750197

IUPAC(1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCOc1ccc(OC)c(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)c1
InChIInChI=1S/C20H22N4O2/c1-24-11-4-6-16(24)19-15(8-11)23-20(22)14(10-21)18(19)13-9-12(25-2)5-7-17(13)26-3/h5,7,9,11,16H,4,6,8H2,1-3H3,(H2,22,23)/t11-,16+/m0/s1
InChIKeyIIJMJFXYHGXUDK-MEDUHNTESA-N
MW350.42 g/mol
LogP2.91
Rot. Bonds3

About (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

(1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 56750197) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name(1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID56750197
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCOc1ccc(OC)c(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)c1
InChIInChI=1S/C20H22N4O2/c1-24-11-4-6-16(24)19-15(8-11)23-20(22)14(10-21)18(19)13-9-12(25-2)5-7-17(13)26-3/h5,7,9,11,16H,4,6,8H2,1-3H3,(H2,22,23)/t11-,16+/m0/s1
InChIKeyIIJMJFXYHGXUDK-MEDUHNTESA-N
XLogP2.91
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile with MolForge

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Related Compounds

(1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56863305
(1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56743869
2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 5156796
(1S,9R)-5-amino-3-[6-(dimethylamino)-3-pyridinyl]-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 133111269
(1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
CID 164632574
2-amino-4-(2,6-dichlorophenyl)-6-(2,5-dimethoxyphenyl)pyridine-3-carbonitrile
CID 3557233
1,2-diamino-4-(2,5-dimethoxyphenyl)-6-oxopyridine-3,5-dicarbonitrile
CID 3734773
2-amino-4-(2,5-dimethoxyphenyl)-6-(2-hydroxyphenyl)pyridine-3-carbonitrile
CID 135496405
2-amino-4-(4-cyanophenyl)-6-(2,5-dimethoxyphenyl)pyridine-3-carbonitrile
CID 3554219
2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3116798
2-amino-6-methyl-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5197805
(1R,9S)-5-amino-12-cyclopentyl-3-(1-ethylpyrazol-4-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56879607

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 56750197) is (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is COc1ccc(OC)c(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)c1.
What is the InChIKey of (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is IIJMJFXYHGXUDK-MEDUHNTESA-N. The full InChI is InChI=1S/C20H22N4O2/c1-24-11-4-6-16(24)19-15(8-11)23-20(22)14(10-21)18(19)13-9-12(25-2)5-7-17(13)26-3/h5,7,9,11,16H,4,6,8H2,1-3H3,(H2,22,23)/t11-,16+/m0/s1.
What are the key properties of (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
(1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 56750197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).