4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol

C38H40N4O — CID 132531420

IUPAC4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol
SMILESOc1ccc(C[C@@H]2CN3C(=CC4=NC[C@@H](Cc5ccccc5)N4C[C@H]3Cc3ccccc3)N2CCc2ccccc2)cc1
InChIInChI=1S/C38H40N4O/c43-36-18-16-32(17-19-36)24-34-28-42-35(23-31-14-8-3-9-15-31)27-41-33(22-30-12-6-2-7-13-30)26-39-37(41)25-38(42)40(34)21-20-29-10-4-1-5-11-29/h1-19,25,33-35,43H,20-24,26-28H2/t33-,34-,35-/m1/s1
InChIKeyJERHAMYESMKTSI-YAFWASLJSA-N
MW568.77 g/mol
LogP5.96
Rot. Bonds9

About 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol

4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol (PubChem CID 132531420) has the molecular formula C38H40N4O and a molecular weight of 568.77 g/mol. Its IUPAC name is 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol
PubChem CID132531420
Molecular FormulaC38H40N4O
Molecular Weight568.77 g/mol
Exact Mass568.32
IUPAC Name4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol
SMILESOc1ccc(C[C@@H]2CN3C(=CC4=NC[C@@H](Cc5ccccc5)N4C[C@H]3Cc3ccccc3)N2CCc2ccccc2)cc1
InChIInChI=1S/C38H40N4O/c43-36-18-16-32(17-19-36)24-34-28-42-35(23-31-14-8-3-9-15-31)27-41-33(22-30-12-6-2-7-13-30)26-39-37(41)25-38(42)40(34)21-20-29-10-4-1-5-11-29/h1-19,25,33-35,43H,20-24,26-28H2/t33-,34-,35-/m1/s1
InChIKeyJERHAMYESMKTSI-YAFWASLJSA-N
XLogP5.96
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol with MolForge

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Related Compounds

4-[[(5R,8R,11R)-8-benzyl-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol
CID 132531430
4-[[(5S,8S,11S)-8-benzyl-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol
CID 122181108
6-methyl-9-[(4-methylphenyl)methyl]-12-(2-methylpropyl)-13-(2-phenylethyl)-4,6,7,10,13-pentazatricyclo[8.3.0.03,7]trideca-1,3-diene
CID 137400670
3,6-dibenzyl-7-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
CID 100961617
(5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
CID 53301749
(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-3-(2-phenylethyl)imidazolidine-2-thione
CID 51359509
4-[[(2R,5R)-5-benzylpiperazin-2-yl]methyl]phenol
CID 171358745
(2R)-2-benzyl-1-methylaziridine
CID 87174257
1-[2-(3-fluorophenyl)ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
CID 73319655
(5S)-5-benzyl-1-butyl-4,5-dihydroimidazol-2-amine
CID 23640807
4-[2-(4-phenylpiperidin-1-yl)ethyl]phenol
CID 14819324
4-[[(4R)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol
CID 23640803

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol?
The IUPAC name of 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol (CID 132531420) is 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol.
What is the SMILES notation for 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol?
The canonical SMILES for 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol is Oc1ccc(C[C@@H]2CN3C(=CC4=NC[C@@H](Cc5ccccc5)N4C[C@H]3Cc3ccccc3)N2CCc2ccccc2)cc1.
What is the InChIKey of 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol?
The InChIKey is JERHAMYESMKTSI-YAFWASLJSA-N. The full InChI is InChI=1S/C38H40N4O/c43-36-18-16-32(17-19-36)24-34-28-42-35(23-31-14-8-3-9-15-31)27-41-33(22-30-12-6-2-7-13-30)26-39-37(41)25-38(42)40(34)21-20-29-10-4-1-5-11-29/h1-19,25,33-35,43H,20-24,26-28H2/t33-,34-,35-/m1/s1.
What are the key properties of 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol?
4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol has a molecular weight of 568.77 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R,8R,11R)-8,11-dibenzyl-4-(2-phenylethyl)-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-5-yl]methyl]phenol is sourced from PubChem (CID 132531420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).