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

C34H40N4O — CID 122181108

IUPAC4-[[(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
SMILESCC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccccc3)CN21
InChIInChI=1S/C34H40N4O/c1-25(2)32-22-35-33-21-34-36(18-17-26-9-5-3-6-10-26)29(20-28-13-15-31(39)16-14-28)23-37(34)30(24-38(32)33)19-27-11-7-4-8-12-27/h3-16,21,25,29-30,32,39H,17-20,22-24H2,1-2H3/t29-,30-,32+/m0/s1
InChIKeyJJDYDYIGQQPOAJ-LHHUKBANSA-N
MW520.72 g/mol
LogP5.37
Rot. Bonds8

About 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

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 (PubChem CID 122181108) has the molecular formula C34H40N4O and a molecular weight of 520.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID122181108
Molecular FormulaC34H40N4O
Molecular Weight520.72 g/mol
Exact Mass520.32
IUPAC Name4-[[(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
SMILESCC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccccc3)CN21
InChIInChI=1S/C34H40N4O/c1-25(2)32-22-35-33-21-34-36(18-17-26-9-5-3-6-10-26)29(20-28-13-15-31(39)16-14-28)23-37(34)30(24-38(32)33)19-27-11-7-4-8-12-27/h3-16,21,25,29-30,32,39H,17-20,22-24H2,1-2H3/t29-,30-,32+/m0/s1
InChIKeyJJDYDYIGQQPOAJ-LHHUKBANSA-N
XLogP5.37
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-[[(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
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
(8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 177223479
5-benzyl-3-[4-(4-hydroxyphenyl)butan-2-yl]-1-methylimidazolidine-2,4-dione
CID 139010350
(2R)-2-benzyl-1-methylaziridine
CID 87174257
4-(4-methylpentyl)phenol;phenol
CID 174866001
(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-(4-methyl-5-phenylpentyl)phenol
CID 158681288
(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione
CID 51359499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccccc3)CN21.
What is the InChIKey of 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?
The InChIKey is JJDYDYIGQQPOAJ-LHHUKBANSA-N. The full InChI is InChI=1S/C34H40N4O/c1-25(2)32-22-35-33-21-34-36(18-17-26-9-5-3-6-10-26)29(20-28-13-15-31(39)16-14-28)23-37(34)30(24-38(32)33)19-27-11-7-4-8-12-27/h3-16,21,25,29-30,32,39H,17-20,22-24H2,1-2H3/t29-,30-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 520.72 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122181108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).