9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine

C22H24N6O — CID 67544403

IUPAC9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
SMILESCOc1cccc(CNc2nc3c4c(n2)N(Cc2ccccc2)CCC4NN3)c1
InChIInChI=1S/C22H24N6O/c1-29-17-9-5-8-16(12-17)13-23-22-24-20-19-18(26-27-20)10-11-28(21(19)25-22)14-15-6-3-2-4-7-15/h2-9,12,18,26H,10-11,13-14H2,1H3,(H2,23,24,25,27)
InChIKeyGIZGIUQEMVJYAV-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.48
Rot. Bonds6

About 9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine

9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine (PubChem CID 67544403) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine.

Molecular Properties

Compound Name9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
PubChem CID67544403
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
SMILESCOc1cccc(CNc2nc3c4c(n2)N(Cc2ccccc2)CCC4NN3)c1
InChIInChI=1S/C22H24N6O/c1-29-17-9-5-8-16(12-17)13-23-22-24-20-19-18(26-27-20)10-11-28(21(19)25-22)14-15-6-3-2-4-7-15/h2-9,12,18,26H,10-11,13-14H2,1H3,(H2,23,24,25,27)
InChIKeyGIZGIUQEMVJYAV-UHFFFAOYSA-N
XLogP3.48
TPSA74.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544800
9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544471
2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol
CID 67542890
9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544314
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
6-chloro-2-N-[(3-methoxyphenyl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80798291
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
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
1-benzyl-3-(3-methoxyphenyl)azepan-2-one
CID 20565337
4-methoxy-N-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine
CID 112690994
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
1-benzyl-3-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 10063941

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
The IUPAC name of 9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine (CID 67544403) is 9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine.
What is the SMILES notation for 9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
The canonical SMILES for 9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine is COc1cccc(CNc2nc3c4c(n2)N(Cc2ccccc2)CCC4NN3)c1.
What is the InChIKey of 9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
The InChIKey is GIZGIUQEMVJYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-29-17-9-5-8-16(12-17)13-23-22-24-20-19-18(26-27-20)10-11-28(21(19)25-22)14-15-6-3-2-4-7-15/h2-9,12,18,26H,10-11,13-14H2,1H3,(H2,23,24,25,27).
What are the key properties of 9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine has a molecular weight of 388.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine is sourced from PubChem (CID 67544403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).