11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile

C17H15N7O — CID 172622430

IUPAC11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3ncn4cnnc4c32)c1C
InChIInChI=1S/C17H15N7O/c1-9-4-5-12(25-3)10(2)14(9)24-15-13(11(6-18)16(24)19)20-7-23-8-21-22-17(15)23/h4-5,7-8H,19H2,1-3H3
InChIKeyLWMCHOVASLFHMA-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.15
Rot. Bonds2

About 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile

11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile (PubChem CID 172622430) has the molecular formula C17H15N7O and a molecular weight of 333.36 g/mol. Its IUPAC name is 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile.

Molecular Properties

Compound Name11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile
PubChem CID172622430
Molecular FormulaC17H15N7O
Molecular Weight333.36 g/mol
Exact Mass333.13
IUPAC Name11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3ncn4cnnc4c32)c1C
InChIInChI=1S/C17H15N7O/c1-9-4-5-12(25-3)10(2)14(9)24-15-13(11(6-18)16(24)19)20-7-23-8-21-22-17(15)23/h4-5,7-8H,19H2,1-3H3
InChIKeyLWMCHOVASLFHMA-UHFFFAOYSA-N
XLogP2.15
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile with MolForge

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Related Compounds

2-amino-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile
CID 168731126
11-amino-10-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-12-carboxamide
CID 169238460
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile
CID 178110788
6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638237
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638125
methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate
CID 168731101
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 172625986
2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile
CID 178111136
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile
CID 172622058
2-amino-5-cyclopropyl-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxopyrrolo[2,3-c]pyridine-3-carbonitrile
CID 177163635
ethyl 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2,3-dimethylpyrrolo[2,3-b]pyrazine-7-carboxylate
CID 175942107
[5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid
CID 166773279

Frequently Asked Questions

What is the IUPAC name of 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile?
The IUPAC name of 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile (CID 172622430) is 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile.
What is the SMILES notation for 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile?
The canonical SMILES for 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3ncn4cnnc4c32)c1C.
What is the InChIKey of 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile?
The InChIKey is LWMCHOVASLFHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O/c1-9-4-5-12(25-3)10(2)14(9)24-15-13(11(6-18)16(24)19)20-7-23-8-21-22-17(15)23/h4-5,7-8H,19H2,1-3H3.
What are the key properties of 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile?
11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile has a molecular weight of 333.36 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile is sourced from PubChem (CID 172622430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).