3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea

C29H31N3O — CID 101093067

IUPAC3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea
SMILESCN1[C@@H]2C=C[C@H]1CC(N(Cc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H31N3O/c1-31-25-17-18-26(31)20-27(19-25)32(21-22-11-5-2-6-12-22)29(33)30-28(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-18,25-28H,19-21H2,1H3,(H,30,33)/t25-,26+,27?
InChIKeyANYNDHLVROAMLT-ZVBBVAIHSA-N
MW437.59 g/mol
LogP5.39
Rot. Bonds6

About 3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea

3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea (PubChem CID 101093067) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea.

Molecular Properties

Compound Name3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea
PubChem CID101093067
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea
SMILESCN1[C@@H]2C=C[C@H]1CC(N(Cc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H31N3O/c1-31-25-17-18-26(31)20-27(19-25)32(21-22-11-5-2-6-12-22)29(33)30-28(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-18,25-28H,19-21H2,1H3,(H,30,33)/t25-,26+,27?
InChIKeyANYNDHLVROAMLT-ZVBBVAIHSA-N
XLogP5.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea?
The IUPAC name of 3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea (CID 101093067) is 3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea.
What is the SMILES notation for 3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea?
The canonical SMILES for 3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea is CN1[C@@H]2C=C[C@H]1CC(N(Cc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea?
The InChIKey is ANYNDHLVROAMLT-ZVBBVAIHSA-N. The full InChI is InChI=1S/C29H31N3O/c1-31-25-17-18-26(31)20-27(19-25)32(21-22-11-5-2-6-12-22)29(33)30-28(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-18,25-28H,19-21H2,1H3,(H,30,33)/t25-,26+,27?.
What are the key properties of 3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea?
3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea has a molecular weight of 437.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea is sourced from PubChem (CID 101093067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).