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

C29H30Cl2N2O — CID 25235412

IUPACN-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
SMILESCC(=O)NCC1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C29H30Cl2N2O/c1-20(34)32-19-29(21-9-3-2-4-10-21)17-22-15-16-23(18-29)33(22)28(24-11-5-7-13-26(24)30)25-12-6-8-14-27(25)31/h2-14,22-23,28H,15-19H2,1H3,(H,32,34)/t22-,23+,29?
InChIKeyXCYVMPGKVNMSEA-QBDSHZSTSA-N
MW493.48 g/mol
LogP6.78
Rot. Bonds6

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

N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (PubChem CID 25235412) has the molecular formula C29H30Cl2N2O and a molecular weight of 493.48 g/mol. Its IUPAC name is N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
PubChem CID25235412
Molecular FormulaC29H30Cl2N2O
Molecular Weight493.48 g/mol
Exact Mass492.17
IUPAC NameN-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
SMILESCC(=O)NCC1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C29H30Cl2N2O/c1-20(34)32-19-29(21-9-3-2-4-10-21)17-22-15-16-23(18-29)33(22)28(24-11-5-7-13-26(24)30)25-12-6-8-14-27(25)31/h2-14,22-23,28H,15-19H2,1H3,(H,32,34)/t22-,23+,29?
InChIKeyXCYVMPGKVNMSEA-QBDSHZSTSA-N
XLogP6.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The IUPAC name of N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (CID 25235412) is N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is CC(=O)NCC1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The InChIKey is XCYVMPGKVNMSEA-QBDSHZSTSA-N. The full InChI is InChI=1S/C29H30Cl2N2O/c1-20(34)32-19-29(21-9-3-2-4-10-21)17-22-15-16-23(18-29)33(22)28(24-11-5-7-13-26(24)30)25-12-6-8-14-27(25)31/h2-14,22-23,28H,15-19H2,1H3,(H,32,34)/t22-,23+,29?.
What are the key properties of N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide has a molecular weight of 493.48 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is sourced from PubChem (CID 25235412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).