N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine

C28H34N6O — CID 70843309

IUPACN-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
SMILESCCc1cccc(CCNc2nc3c4c(nn(C)c4n2)CCN3Cc2ccc(OC)cc2)c1CC
InChIInChI=1S/C28H34N6O/c1-5-20-8-7-9-21(23(20)6-2)14-16-29-28-30-26-25-24(32-33(26)3)15-17-34(27(25)31-28)18-19-10-12-22(35-4)13-11-19/h7-13H,5-6,14-18H2,1-4H3,(H,29,30,31)
InChIKeyUMQURKFNBQUBLQ-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.71
Rot. Bonds9

About N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine

N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine (PubChem CID 70843309) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine.

Molecular Properties

Compound NameN-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
PubChem CID70843309
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC NameN-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
SMILESCCc1cccc(CCNc2nc3c4c(nn(C)c4n2)CCN3Cc2ccc(OC)cc2)c1CC
InChIInChI=1S/C28H34N6O/c1-5-20-8-7-9-21(23(20)6-2)14-16-29-28-30-26-25-24(32-33(26)3)15-17-34(27(25)31-28)18-19-10-12-22(35-4)13-11-19/h7-13H,5-6,14-18H2,1-4H3,(H,29,30,31)
InChIKeyUMQURKFNBQUBLQ-UHFFFAOYSA-N
XLogP4.71
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine with MolForge

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Related Compounds

3-benzyl-N-[2-(3-methoxyphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 59506489
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[(4-phenoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 67545236
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 59506452
N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
CID 59506429
N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine
CID 46932036
4-[3-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-yl]morpholine
CID 59506517
4-ethyl-5-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazol-3-amine
CID 43670771
7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
CID 178100261
4-acetyl-5-methoxy-1-[(4-methoxyphenyl)methyl]-2,3-dihydropyridin-6-one
CID 59531989
3-N-(2,6-diethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954379
3-N-(2-ethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954372
3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
CID 141204023

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The IUPAC name of N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine (CID 70843309) is N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine.
What is the SMILES notation for N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The canonical SMILES for N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine is CCc1cccc(CCNc2nc3c4c(nn(C)c4n2)CCN3Cc2ccc(OC)cc2)c1CC.
What is the InChIKey of N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The InChIKey is UMQURKFNBQUBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c1-5-20-8-7-9-21(23(20)6-2)14-16-29-28-30-26-25-24(32-33(26)3)15-17-34(27(25)31-28)18-19-10-12-22(35-4)13-11-19/h7-13H,5-6,14-18H2,1-4H3,(H,29,30,31).
What are the key properties of N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine has a molecular weight of 470.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine is sourced from PubChem (CID 70843309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).