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

C28H27N7O — CID 59506452

IUPAC3-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
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCc5cccnc5)nc2c34)cc1
InChIInChI=1S/C28H27N7O/c1-36-23-11-9-21(10-12-23)18-34-15-13-24-25-26(34)31-28(30-17-22-8-5-14-29-16-22)32-27(25)35(33-24)19-20-6-3-2-4-7-20/h2-12,14,16H,13,15,17-19H2,1H3,(H,30,31,32)
InChIKeyIOLQARQMWXEFNW-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.45
Rot. Bonds8

About 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

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 (PubChem CID 59506452) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID59506452
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name3-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
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCc5cccnc5)nc2c34)cc1
InChIInChI=1S/C28H27N7O/c1-36-23-11-9-21(10-12-23)18-34-15-13-24-25-26(34)31-28(30-17-22-8-5-14-29-16-22)32-27(25)35(33-24)19-20-6-3-2-4-7-20/h2-12,14,16H,13,15,17-19H2,1H3,(H,30,31,32)
InChIKeyIOLQARQMWXEFNW-UHFFFAOYSA-N
XLogP4.45
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-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
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-(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
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
5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
N-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7,8-dihydropurin-6-amine
CID 154001905
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
9-benzyl-N-(2-pyridin-3-ylethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544402
2-(4-methoxyphenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 63264861
2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17292499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCc5cccnc5)nc2c34)cc1.
What is the InChIKey of 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?
The InChIKey is IOLQARQMWXEFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-36-23-11-9-21(10-12-23)18-34-15-13-24-25-26(34)31-28(30-17-22-8-5-14-29-16-22)32-27(25)35(33-24)19-20-6-3-2-4-7-20/h2-12,14,16H,13,15,17-19H2,1H3,(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 477.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59506452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).