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

C35H32N6O2 — CID 67545236

IUPAC3-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
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCc5ccc(Oc6ccccc6)cc5)nc2c34)cc1
InChIInChI=1S/C35H32N6O2/c1-42-28-16-14-27(15-17-28)23-40-21-20-31-32-33(40)37-35(38-34(32)41(39-31)24-26-8-4-2-5-9-26)36-22-25-12-18-30(19-13-25)43-29-10-6-3-7-11-29/h2-19H,20-24H2,1H3,(H,36,37,38)
InChIKeyBGLHLNDKSFAUCN-UHFFFAOYSA-N
MW568.68 g/mol
LogP6.85
Rot. Bonds10

About 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

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 (PubChem CID 67545236) has the molecular formula C35H32N6O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID67545236
Molecular FormulaC35H32N6O2
Molecular Weight568.68 g/mol
Exact Mass568.26
IUPAC Name3-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
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCc5ccc(Oc6ccccc6)cc5)nc2c34)cc1
InChIInChI=1S/C35H32N6O2/c1-42-28-16-14-27(15-17-28)23-40-21-20-31-32-33(40)37-35(38-34(32)41(39-31)24-26-8-4-2-5-9-26)36-22-25-12-18-30(19-13-25)43-29-10-6-3-7-11-29/h2-19H,20-24H2,1H3,(H,36,37,38)
InChIKeyBGLHLNDKSFAUCN-UHFFFAOYSA-N
XLogP6.85
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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
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
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
azane;molecular hydrogen;N-[(4-phenoxyphenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;hydrochloride
CID 161356785
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
tert-butyl (3R)-3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate
CID 118623553
(1-benzyl-2,3-dihydroindol-5-yl) N-[(4-methoxyphenyl)methyl]carbamate
CID 86659867
N-benzyl-7-methoxy-1,2,3,4-tetrahydroacridin-9-amine
CID 10710689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(NCc5ccc(Oc6ccccc6)cc5)nc2c34)cc1.
What is the InChIKey of 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?
The InChIKey is BGLHLNDKSFAUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O2/c1-42-28-16-14-27(15-17-28)23-40-21-20-31-32-33(40)37-35(38-34(32)41(39-31)24-26-8-4-2-5-9-26)36-22-25-12-18-30(19-13-25)43-29-10-6-3-7-11-29/h2-19H,20-24H2,1H3,(H,36,37,38).
What are the key properties of 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?
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 has a molecular weight of 568.68 g/mol, XLogP of 6.85, 10 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-[(4-phenoxyphenyl)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 67545236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).