N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide

C25H25BrN2O — CID 162648506

IUPACN-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2Cc1ccc(Br)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H25BrN2O/c26-21-9-5-17(6-10-21)16-28-23-11-12-24(28)15-22(14-23)27-25(29)20-8-7-18-3-1-2-4-19(18)13-20/h1-10,13,22-24H,11-12,14-16H2,(H,27,29)
InChIKeyMVALOOQKEWOVOD-UHFFFAOYSA-N
MW449.39 g/mol
LogP5.53
Rot. Bonds4

About N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide

N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide (PubChem CID 162648506) has the molecular formula C25H25BrN2O and a molecular weight of 449.39 g/mol. Its IUPAC name is N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide
PubChem CID162648506
Molecular FormulaC25H25BrN2O
Molecular Weight449.39 g/mol
Exact Mass448.12
IUPAC NameN-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2Cc1ccc(Br)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H25BrN2O/c26-21-9-5-17(6-10-21)16-28-23-11-12-24(28)15-22(14-23)27-25(29)20-8-7-18-3-1-2-4-19(18)13-20/h1-10,13,22-24H,11-12,14-16H2,(H,27,29)
InChIKeyMVALOOQKEWOVOD-UHFFFAOYSA-N
XLogP5.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide (CID 162648506) is N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide is O=C(NC1CC2CCC(C1)N2Cc1ccc(Br)cc1)c1ccc2ccccc2c1.
What is the InChIKey of N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide?
The InChIKey is MVALOOQKEWOVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O/c26-21-9-5-17(6-10-21)16-28-23-11-12-24(28)15-22(14-23)27-25(29)20-8-7-18-3-1-2-4-19(18)13-20/h1-10,13,22-24H,11-12,14-16H2,(H,27,29).
What are the key properties of N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide?
N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide has a molecular weight of 449.39 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 162648506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).