N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide

C30H32Cl2N2O — CID 118718293

IUPACN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C30H32Cl2N2O/c1-21(35)33(2)20-30(22-10-4-3-5-11-22)18-23-16-17-24(19-30)34(23)29(25-12-6-8-14-27(25)31)26-13-7-9-15-28(26)32/h3-15,23-24,29H,16-20H2,1-2H3/t23-,24+,30?
InChIKeyLSYABWXWGWNAGZ-QBONCRILSA-N
MW507.51 g/mol
LogP7.13
Rot. Bonds6

About N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide

N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide (PubChem CID 118718293) has the molecular formula C30H32Cl2N2O and a molecular weight of 507.51 g/mol. Its IUPAC name is N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide
PubChem CID118718293
Molecular FormulaC30H32Cl2N2O
Molecular Weight507.51 g/mol
Exact Mass506.19
IUPAC NameN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)CC1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C30H32Cl2N2O/c1-21(35)33(2)20-30(22-10-4-3-5-11-22)18-23-16-17-24(19-30)34(23)29(25-12-6-8-14-27(25)31)26-13-7-9-15-28(26)32/h3-15,23-24,29H,16-20H2,1-2H3/t23-,24+,30?
InChIKeyLSYABWXWGWNAGZ-QBONCRILSA-N
XLogP7.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide (CID 118718293) is N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide is CC(=O)N(C)CC1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide?
The InChIKey is LSYABWXWGWNAGZ-QBONCRILSA-N. The full InChI is InChI=1S/C30H32Cl2N2O/c1-21(35)33(2)20-30(22-10-4-3-5-11-22)18-23-16-17-24(19-30)34(23)29(25-12-6-8-14-27(25)31)26-13-7-9-15-28(26)32/h3-15,23-24,29H,16-20H2,1-2H3/t23-,24+,30?.
What are the key properties of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide?
N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide has a molecular weight of 507.51 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 118718293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).