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

C31H32N6O2 — CID 59506489

IUPAC3-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
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCCc5cccc(OC)c5)nc2c34)cc1
InChIInChI=1S/C31H32N6O2/c1-38-25-13-11-24(12-14-25)20-36-18-16-27-28-29(36)33-31(32-17-15-22-9-6-10-26(19-22)39-2)34-30(28)37(35-27)21-23-7-4-3-5-8-23/h3-14,19H,15-18,20-21H2,1-2H3,(H,32,33,34)
InChIKeyKAKMUHVWQFLHJS-UHFFFAOYSA-N
MW520.64 g/mol
LogP5.11
Rot. Bonds10

About 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

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 (PubChem CID 59506489) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID59506489
Molecular FormulaC31H32N6O2
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC Name3-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
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCCc5cccc(OC)c5)nc2c34)cc1
InChIInChI=1S/C31H32N6O2/c1-38-25-13-11-24(12-14-25)20-36-18-16-27-28-29(36)33-31(32-17-15-22-9-6-10-26(19-22)39-2)34-30(28)37(35-27)21-23-7-4-3-5-8-23/h3-14,19H,15-18,20-21H2,1-2H3,(H,32,33,34)
InChIKeyKAKMUHVWQFLHJS-UHFFFAOYSA-N
XLogP5.11
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-(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
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
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-(3-methoxyphenyl)ethyl]-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934109
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111
6-chloro-4-N-ethyl-2-N-[2-(3-methoxyphenyl)ethyl]-1,3,5-triazine-2,4-diamine
CID 107855546
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
N-[2-(3-methoxyphenyl)ethyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112895248
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
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCCc5cccc(OC)c5)nc2c34)cc1.
What is the InChIKey of 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?
The InChIKey is KAKMUHVWQFLHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-38-25-13-11-24(12-14-25)20-36-18-16-27-28-29(36)33-31(32-17-15-22-9-6-10-26(19-22)39-2)34-30(28)37(35-27)21-23-7-4-3-5-8-23/h3-14,19H,15-18,20-21H2,1-2H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 520.64 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59506489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).