2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol

C23H26N6O — CID 67542890

IUPAC2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol
SMILESOCCN(Cc1ccccc1)c1nc2c3c(n1)N(Cc1ccccc1)CCC3NN2
InChIInChI=1S/C23H26N6O/c30-14-13-29(16-18-9-5-2-6-10-18)23-24-21-20-19(26-27-21)11-12-28(22(20)25-23)15-17-7-3-1-4-8-17/h1-10,19,26,30H,11-16H2,(H,24,25,27)
InChIKeyXRUKBPVJNHDCCR-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.86
Rot. Bonds7

About 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol

2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol (PubChem CID 67542890) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol
PubChem CID67542890
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol
SMILESOCCN(Cc1ccccc1)c1nc2c3c(n1)N(Cc1ccccc1)CCC3NN2
InChIInChI=1S/C23H26N6O/c30-14-13-29(16-18-9-5-2-6-10-18)23-24-21-20-19(26-27-21)11-12-28(22(20)25-23)15-17-7-3-1-4-8-17/h1-10,19,26,30H,11-16H2,(H,24,25,27)
InChIKeyXRUKBPVJNHDCCR-UHFFFAOYSA-N
XLogP2.86
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol with MolForge

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Related Compounds

9-benzyl-6-(4-phenylpiperazin-1-yl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544471
1-[(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]propan-2-ol
CID 67544765
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
9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544314
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
9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67545406
2-[benzyl-(1-methyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl)amino]ethanol
CID 7216401
2-[benzyl-(8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-yl)amino]ethanol
CID 123768390
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
2-[[4-(aminomethyl)pyrimidin-2-yl]-benzylamino]ethanol
CID 107541913
2-[benzyl-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]amino]ethanol
CID 83183770
6-[benzyl(2-hydroxyethyl)amino]pyrazine-2-carboxylic acid
CID 66450502

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol?
The IUPAC name of 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol (CID 67542890) is 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol.
What is the SMILES notation for 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol?
The canonical SMILES for 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol is OCCN(Cc1ccccc1)c1nc2c3c(n1)N(Cc1ccccc1)CCC3NN2.
What is the InChIKey of 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol?
The InChIKey is XRUKBPVJNHDCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c30-14-13-29(16-18-9-5-2-6-10-18)23-24-21-20-19(26-27-21)11-12-28(22(20)25-23)15-17-7-3-1-4-8-17/h1-10,19,26,30H,11-16H2,(H,24,25,27).
What are the key properties of 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol?
2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol has a molecular weight of 402.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol is sourced from PubChem (CID 67542890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).