3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile

C23H24N2O — CID 123718867

IUPAC3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile
SMILESCOc1ccc2c(c1)C1(C)CC3(C2)CN(C)C3C1c1cccc(C#N)c1
InChIInChI=1S/C23H24N2O/c1-22-13-23(11-17-7-8-18(26-3)10-19(17)22)14-25(2)21(23)20(22)16-6-4-5-15(9-16)12-24/h4-10,20-21H,11,13-14H2,1-3H3
InChIKeySURYFAXGZWARTA-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.87
Rot. Bonds2

About 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile

3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile (PubChem CID 123718867) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile
PubChem CID123718867
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile
SMILESCOc1ccc2c(c1)C1(C)CC3(C2)CN(C)C3C1c1cccc(C#N)c1
InChIInChI=1S/C23H24N2O/c1-22-13-23(11-17-7-8-18(26-3)10-19(17)22)14-25(2)21(23)20(22)16-6-4-5-15(9-16)12-24/h4-10,20-21H,11,13-14H2,1-3H3
InChIKeySURYFAXGZWARTA-UHFFFAOYSA-N
XLogP3.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile with MolForge

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Related Compounds

ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate
CID 144958145
(8S,9S,10R)-5-methoxy-N,8,11-trimethyl-11-azatetracyclo[6.4.1.01,10.02,7]trideca-2(7),3,5-trien-9-amine
CID 144958149
(1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90153325
3-(3-methoxyphenyl)benzonitrile
CID 4189594
(8R,9R,10R)-5-methoxy-8,11-dimethyl-N-propyl-11-azatetracyclo[6.4.1.01,10.02,7]trideca-2(7),3,5-trien-9-amine
CID 118507252
1-[(1R)-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]piperidin-4-amine
CID 90122807
(9R,10R)-5-methoxy-8,11-dimethyl-N-propyl-11-azatetracyclo[6.4.1.01,10.02,7]trideca-2(7),3,5-trien-9-amine
CID 144958107
3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide
CID 174965315
3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile
CID 95104222
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073
2-(3-methoxyphenyl)-1,3-dimethylimidazolidine
CID 14361742
ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
CID 144978620

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile?
The IUPAC name of 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile (CID 123718867) is 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile.
What is the SMILES notation for 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile?
The canonical SMILES for 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile is COc1ccc2c(c1)C1(C)CC3(C2)CN(C)C3C1c1cccc(C#N)c1.
What is the InChIKey of 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile?
The InChIKey is SURYFAXGZWARTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O/c1-22-13-23(11-17-7-8-18(26-3)10-19(17)22)14-25(2)21(23)20(22)16-6-4-5-15(9-16)12-24/h4-10,20-21H,11,13-14H2,1-3H3.
What are the key properties of 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile?
3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile has a molecular weight of 344.46 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile is sourced from PubChem (CID 123718867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).