N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide

C22H29N3O — CID 46230975

IUPACN-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide
SMILESCc1nc(C(=O)NCC2C[C@@H]3C[C@H](C2)C3(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C22H29N3O/c1-14-20(24-15(2)25(14)19-8-6-5-7-9-19)21(26)23-13-16-10-17-12-18(11-16)22(17,3)4/h5-9,16-18H,10-13H2,1-4H3,(H,23,26)/t16?,17-,18+
InChIKeyNFRUWGAYSYEKIJ-AYHJJNSGSA-N
MW351.49 g/mol
LogP4.29
Rot. Bonds4

About N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide

N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide (PubChem CID 46230975) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide
PubChem CID46230975
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC NameN-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide
SMILESCc1nc(C(=O)NCC2C[C@@H]3C[C@H](C2)C3(C)C)c(C)n1-c1ccccc1
InChIInChI=1S/C22H29N3O/c1-14-20(24-15(2)25(14)19-8-6-5-7-9-19)21(26)23-13-16-10-17-12-18(11-16)22(17,3)4/h5-9,16-18H,10-13H2,1-4H3,(H,23,26)/t16?,17-,18+
InChIKeyNFRUWGAYSYEKIJ-AYHJJNSGSA-N
XLogP4.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide?
The IUPAC name of N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide (CID 46230975) is N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide?
The canonical SMILES for N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide is Cc1nc(C(=O)NCC2C[C@@H]3C[C@H](C2)C3(C)C)c(C)n1-c1ccccc1.
What is the InChIKey of N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide?
The InChIKey is NFRUWGAYSYEKIJ-AYHJJNSGSA-N. The full InChI is InChI=1S/C22H29N3O/c1-14-20(24-15(2)25(14)19-8-6-5-7-9-19)21(26)23-13-16-10-17-12-18(11-16)22(17,3)4/h5-9,16-18H,10-13H2,1-4H3,(H,23,26)/t16?,17-,18+.
What are the key properties of N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide?
N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide has a molecular weight of 351.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide is sourced from PubChem (CID 46230975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).