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

C31H42N4O — CID 122181110

IUPAC4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol
SMILESCC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIInChI=1S/C31H42N4O/c1-22(2)16-26-20-34-27(17-25-10-12-28(36)13-11-25)21-35-29(23(3)4)19-32-30(35)18-31(34)33(26)15-14-24-8-6-5-7-9-24/h5-13,18,22-23,26-27,29,36H,14-17,19-21H2,1-4H3/t26-,27-,29+/m0/s1
InChIKeyKWJDTTDZFOAVIM-HPUNYJORSA-N
MW486.70 g/mol
LogP5.17
Rot. Bonds8

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

4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol (PubChem CID 122181110) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is 4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol
PubChem CID122181110
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Name4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol
SMILESCC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIInChI=1S/C31H42N4O/c1-22(2)16-26-20-34-27(17-25-10-12-28(36)13-11-25)21-35-29(23(3)4)19-32-30(35)18-31(34)33(26)15-14-24-8-6-5-7-9-24/h5-13,18,22-23,26-27,29,36H,14-17,19-21H2,1-4H3/t26-,27-,29+/m0/s1
InChIKeyKWJDTTDZFOAVIM-HPUNYJORSA-N
XLogP5.17
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol?
The IUPAC name of 4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol (CID 122181110) is 4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol.
What is the SMILES notation for 4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol?
The canonical SMILES for 4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol is CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1.
What is the InChIKey of 4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol?
The InChIKey is KWJDTTDZFOAVIM-HPUNYJORSA-N. The full InChI is InChI=1S/C31H42N4O/c1-22(2)16-26-20-34-27(17-25-10-12-28(36)13-11-25)21-35-29(23(3)4)19-32-30(35)18-31(34)33(26)15-14-24-8-6-5-7-9-24/h5-13,18,22-23,26-27,29,36H,14-17,19-21H2,1-4H3/t26-,27-,29+/m0/s1.
What are the key properties of 4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol?
4-[[(5S,8S,11S)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol has a molecular weight of 486.70 g/mol, XLogP of 5.17, 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)-5-(2-methylpropyl)-4-(2-phenylethyl)-11-propan-2-yl-4,7,10,13-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2-dien-8-yl]methyl]phenol is sourced from PubChem (CID 122181110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).