2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol

C30H41N5O2 — CID 177196181

IUPAC2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol
SMILESCc1cc(CN)c(O)c(CN2CCCN(Cc3cc(C)cc(CN)c3O)CCc3cccc(n3)CC2)c1
InChIInChI=1S/C30H41N5O2/c1-21-13-23(17-31)29(36)25(15-21)19-34-9-4-10-35(12-8-28-6-3-5-27(33-28)7-11-34)20-26-16-22(2)14-24(18-32)30(26)37/h3,5-6,13-16,36-37H,4,7-12,17-20,31-32H2,1-2H3
InChIKeyIWJNIIAMJXWDHG-UHFFFAOYSA-N
MW503.69 g/mol
LogP3.52
Rot. Bonds6

About 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol

2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol (PubChem CID 177196181) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol
PubChem CID177196181
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol
SMILESCc1cc(CN)c(O)c(CN2CCCN(Cc3cc(C)cc(CN)c3O)CCc3cccc(n3)CC2)c1
InChIInChI=1S/C30H41N5O2/c1-21-13-23(17-31)29(36)25(15-21)19-34-9-4-10-35(12-8-28-6-3-5-27(33-28)7-11-34)20-26-16-22(2)14-24(18-32)30(26)37/h3,5-6,13-16,36-37H,4,7-12,17-20,31-32H2,1-2H3
InChIKeyIWJNIIAMJXWDHG-UHFFFAOYSA-N
XLogP3.52
TPSA111.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol with MolForge

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Related Compounds

2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
CID 170744267
1-[[3-[[9-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-4,9,16-triazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
CID 177196161
1-[[3-[[3-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,14-triazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
CID 177196180
6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol
CID 177196120
2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid
CID 177196156
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
CID 170744074
2,4-dimethyl-6-[[6,14,17-tris[(2-hydroxy-3,5-dimethylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]phenol
CID 10509811
1-[[3-[[7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
CID 177196152
N-(1,3-dihydroxypropan-2-yl)-3-[[7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,7,13-triazabicyclo[7.3.1]trideca-1(13),9,11-trien-3-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 177196150
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol
CID 170744095
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol?
The IUPAC name of 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol (CID 177196181) is 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol is Cc1cc(CN)c(O)c(CN2CCCN(Cc3cc(C)cc(CN)c3O)CCc3cccc(n3)CC2)c1.
What is the InChIKey of 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol?
The InChIKey is IWJNIIAMJXWDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-21-13-23(17-31)29(36)25(15-21)19-34-9-4-10-35(12-8-28-6-3-5-27(33-28)7-11-34)20-26-16-22(2)14-24(18-32)30(26)37/h3,5-6,13-16,36-37H,4,7-12,17-20,31-32H2,1-2H3.
What are the key properties of 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol?
2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol has a molecular weight of 503.69 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol is sourced from PubChem (CID 177196181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).