N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide

C28H35N5O — CID 74735445

IUPACN-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2CC3CCN2CC3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1
InChIInChI=1S/C28H35N5O/c1-19-5-7-21(8-6-19)28(34)29-17-24-15-22-13-14-33(24)18-25(22)27-16-26(30-32(27)4)20-9-11-23(12-10-20)31(2)3/h5-12,16,22,24-25H,13-15,17-18H2,1-4H3,(H,29,34)
InChIKeyBQHXAWQXHJLDMA-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.07
Rot. Bonds6

About N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide

N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide (PubChem CID 74735445) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
PubChem CID74735445
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC NameN-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2CC3CCN2CC3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1
InChIInChI=1S/C28H35N5O/c1-19-5-7-21(8-6-19)28(34)29-17-24-15-22-13-14-33(24)18-25(22)27-16-26(30-32(27)4)20-9-11-23(12-10-20)31(2)3/h5-12,16,22,24-25H,13-15,17-18H2,1-4H3,(H,29,34)
InChIKeyBQHXAWQXHJLDMA-UHFFFAOYSA-N
XLogP4.07
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide (CID 74735445) is N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2CC3CCN2CC3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1.
What is the InChIKey of N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
The InChIKey is BQHXAWQXHJLDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-19-5-7-21(8-6-19)28(34)29-17-24-15-22-13-14-33(24)18-25(22)27-16-26(30-32(27)4)20-9-11-23(12-10-20)31(2)3/h5-12,16,22,24-25H,13-15,17-18H2,1-4H3,(H,29,34).
What are the key properties of N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide has a molecular weight of 457.62 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 74735445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).