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

C33H33N7O — CID 59506330

IUPAC3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCCc5c[nH]c6c(C)cccc56)nc2c34)cc1
InChIInChI=1S/C33H33N7O/c1-22-7-6-10-27-25(19-35-30(22)27)15-17-34-33-36-31-29-28(16-18-39(31)20-24-11-13-26(41-2)14-12-24)38-40(32(29)37-33)21-23-8-4-3-5-9-23/h3-14,19,35H,15-18,20-21H2,1-2H3,(H,34,36,37)
InChIKeyXZBUKYLFULVJSA-UHFFFAOYSA-N
MW543.68 g/mol
LogP5.89
Rot. Bonds9

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

3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine (PubChem CID 59506330) has the molecular formula C33H33N7O and a molecular weight of 543.68 g/mol. Its IUPAC name is 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine.

Molecular Properties

Compound Name3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
PubChem CID59506330
Molecular FormulaC33H33N7O
Molecular Weight543.68 g/mol
Exact Mass543.27
IUPAC Name3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCCc5c[nH]c6c(C)cccc56)nc2c34)cc1
InChIInChI=1S/C33H33N7O/c1-22-7-6-10-27-25(19-35-30(22)27)15-17-34-33-36-31-29-28(16-18-39(31)20-24-11-13-26(41-2)14-12-24)38-40(32(29)37-33)21-23-8-4-3-5-9-23/h3-14,19,35H,15-18,20-21H2,1-2H3,(H,34,36,37)
InChIKeyXZBUKYLFULVJSA-UHFFFAOYSA-N
XLogP5.89
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-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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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The IUPAC name of 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine (CID 59506330) is 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-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 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The canonical SMILES for 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine is COc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCCc5c[nH]c6c(C)cccc56)nc2c34)cc1.
What is the InChIKey of 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
The InChIKey is XZBUKYLFULVJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O/c1-22-7-6-10-27-25(19-35-30(22)27)15-17-34-33-36-31-29-28(16-18-39(31)20-24-11-13-26(41-2)14-12-24)38-40(32(29)37-33)21-23-8-4-3-5-9-23/h3-14,19,35H,15-18,20-21H2,1-2H3,(H,34,36,37).
What are the key properties of 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine?
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-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 543.68 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-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 59506330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).