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

C26H28N6O2 — CID 59506517

IUPAC4-[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
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(N5CCOCC5)nc2c34)cc1
InChIInChI=1S/C26H28N6O2/c1-33-21-9-7-20(8-10-21)17-31-12-11-22-23-24(31)27-26(30-13-15-34-16-14-30)28-25(23)32(29-22)18-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3
InChIKeyMPKCYEZEVQBMQO-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.28
Rot. Bonds6

About 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

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 (PubChem CID 59506517) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID59506517
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name4-[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
SMILESCOc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(N5CCOCC5)nc2c34)cc1
InChIInChI=1S/C26H28N6O2/c1-33-21-9-7-20(8-10-21)17-31-12-11-22-23-24(31)27-26(30-13-15-34-16-14-30)28-25(23)32(29-22)18-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3
InChIKeyMPKCYEZEVQBMQO-UHFFFAOYSA-N
XLogP3.28
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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
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-[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]morpholine
CID 141410963
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807732
6-benzyl-2,4-dimorpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431755
2-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-amine
CID 15050995
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazolin-4-amine
CID 68516298
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145
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
6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 172846040
4-(6-amino-3-pyridinyl)-7-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 175060460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(N5CCOCC5)nc2c34)cc1.
What is the InChIKey of 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?
The InChIKey is MPKCYEZEVQBMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-33-21-9-7-20(8-10-21)17-31-12-11-22-23-24(31)27-26(30-13-15-34-16-14-30)28-25(23)32(29-22)18-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 456.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59506517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).