N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide

C30H30Cl2N2O — CID 44574789

IUPACN-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide
SMILESO=C(NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)C1CC1
InChIInChI=1S/C30H30Cl2N2O/c31-26-12-6-4-10-24(26)28(25-11-5-7-13-27(25)32)34-22-16-17-23(34)19-30(18-22,21-8-2-1-3-9-21)33-29(35)20-14-15-20/h1-13,20,22-23,28H,14-19H2,(H,33,35)
InChIKeyIQKRJMYITRFRAP-UHFFFAOYSA-N
MW505.49 g/mol
LogP7.13
Rot. Bonds6

About N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide

N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide (PubChem CID 44574789) has the molecular formula C30H30Cl2N2O and a molecular weight of 505.49 g/mol. Its IUPAC name is N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide
PubChem CID44574789
Molecular FormulaC30H30Cl2N2O
Molecular Weight505.49 g/mol
Exact Mass504.17
IUPAC NameN-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide
SMILESO=C(NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)C1CC1
InChIInChI=1S/C30H30Cl2N2O/c31-26-12-6-4-10-24(26)28(25-11-5-7-13-27(25)32)34-22-16-17-23(34)19-30(18-22,21-8-2-1-3-9-21)33-29(35)20-14-15-20/h1-13,20,22-23,28H,14-19H2,(H,33,35)
InChIKeyIQKRJMYITRFRAP-UHFFFAOYSA-N
XLogP7.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide (CID 44574789) is N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide is O=C(NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)C1CC1.
What is the InChIKey of N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
The InChIKey is IQKRJMYITRFRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O/c31-26-12-6-4-10-24(26)28(25-11-5-7-13-27(25)32)34-22-16-17-23(34)19-30(18-22,21-8-2-1-3-9-21)33-29(35)20-14-15-20/h1-13,20,22-23,28H,14-19H2,(H,33,35).
What are the key properties of N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide has a molecular weight of 505.49 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[bis(2-chlorophenyl)methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 44574789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).