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

C26H27N7O — CID 71164877

IUPAC9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCc3[nH]nc4nc(NCCc5c[nH]c6ccc(C)cc56)nc2c34)cc1
InChIInChI=1S/C26H27N7O/c1-16-3-8-21-20(13-16)18(14-28-21)9-11-27-26-29-24-23-22(31-32-24)10-12-33(25(23)30-26)15-17-4-6-19(34-2)7-5-17/h3-8,13-14,28H,9-12,15H2,1-2H3,(H2,27,29,30,31,32)
InChIKeyHLOJBUZGPXLOFS-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.37
Rot. Bonds7

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

9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (PubChem CID 71164877) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
PubChem CID71164877
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCc3[nH]nc4nc(NCCc5c[nH]c6ccc(C)cc56)nc2c34)cc1
InChIInChI=1S/C26H27N7O/c1-16-3-8-21-20(13-16)18(14-28-21)9-11-27-26-29-24-23-22(31-32-24)10-12-33(25(23)30-26)15-17-4-6-19(34-2)7-5-17/h3-8,13-14,28H,9-12,15H2,1-2H3,(H2,27,29,30,31,32)
InChIKeyHLOJBUZGPXLOFS-UHFFFAOYSA-N
XLogP4.37
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (CID 71164877) is 9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is COc1ccc(CN2CCc3[nH]nc4nc(NCCc5c[nH]c6ccc(C)cc56)nc2c34)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The InChIKey is HLOJBUZGPXLOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-16-3-8-21-20(13-16)18(14-28-21)9-11-27-26-29-24-23-22(31-32-24)10-12-33(25(23)30-26)15-17-4-6-19(34-2)7-5-17/h3-8,13-14,28H,9-12,15H2,1-2H3,(H2,27,29,30,31,32).
What are the key properties of 9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine has a molecular weight of 453.55 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is sourced from PubChem (CID 71164877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).