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

C21H26N2O2 — CID 134793904

IUPACN-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide
SMILESCOc1cc(C(=O)NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc2ccccc12
InChIInChI=1S/C21H26N2O2/c1-21(2)14-9-8-13(16(21)10-14)12-22-20(24)18-11-19(25-3)15-6-4-5-7-17(15)23-18/h4-7,11,13-14,16H,8-10,12H2,1-3H3,(H,22,24)/t13-,14-,16-/m0/s1
InChIKeyUTWQKMZBNCATRV-DZKIICNBSA-N
MW338.45 g/mol
LogP4.05
Rot. Bonds4

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

N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide (PubChem CID 134793904) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide
PubChem CID134793904
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide
SMILESCOc1cc(C(=O)NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc2ccccc12
InChIInChI=1S/C21H26N2O2/c1-21(2)14-9-8-13(16(21)10-14)12-22-20(24)18-11-19(25-3)15-6-4-5-7-17(15)23-18/h4-7,11,13-14,16H,8-10,12H2,1-3H3,(H,22,24)/t13-,14-,16-/m0/s1
InChIKeyUTWQKMZBNCATRV-DZKIICNBSA-N
XLogP4.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide with MolForge

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Related Compounds

N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]quinoline-2-carboxamide
CID 134794500
2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide
CID 3831749
N-(furan-2-ylmethyl)-4-methoxyquinoline-2-carboxamide
CID 71824016
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-methoxyquinoline-2-carboxamide
CID 131922619
4-methoxy-N-(2-pyridin-2-ylethyl)quinoline-2-carboxamide
CID 54723542
1-(4-methoxyquinolin-2-yl)ethanone
CID 22954601
4-chloro-N-(cyclopentylmethyl)quinoline-2-carboxamide
CID 63376122
2-[4-[2-[(4-methoxyquinoline-2-carbonyl)amino]acetyl]piperazin-1-yl]acetic acid
CID 22184988
N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-4-methoxyquinoline-2-carboxamide
CID 11417658
4-methoxy-N-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]quinoline-2-carboxamide
CID 22184825
4-methoxy-N-[2-oxo-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]quinoline-2-carboxamide
CID 22184970
N-[2-[4-(tert-butylcarbamoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide
CID 22185105

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide?
The IUPAC name of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide (CID 134793904) is N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide.
What is the SMILES notation for N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide?
The canonical SMILES for N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide is COc1cc(C(=O)NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc2ccccc12.
What is the InChIKey of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide?
The InChIKey is UTWQKMZBNCATRV-DZKIICNBSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2)14-9-8-13(16(21)10-14)12-22-20(24)18-11-19(25-3)15-6-4-5-7-17(15)23-18/h4-7,11,13-14,16H,8-10,12H2,1-3H3,(H,22,24)/t13-,14-,16-/m0/s1.
What are the key properties of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide?
N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide is sourced from PubChem (CID 134793904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).