N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide

C20H23N3O — CID 23327836

IUPACN-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc3ccccc3n1)C2
InChIInChI=1S/C20H23N3O/c1-19(2)14-10-11-20(19,3)17(12-14)22-23-18(24)16-9-8-13-6-4-5-7-15(13)21-16/h4-9,14H,10-12H2,1-3H3,(H,23,24)/b22-17+/t14-,20-/m0/s1
InChIKeyRVHDERNNETZFHU-SHGSZIJCSA-N
MW321.42 g/mol
LogP4.17
Rot. Bonds2

About N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide

N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide (PubChem CID 23327836) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide
PubChem CID23327836
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC NameN-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc3ccccc3n1)C2
InChIInChI=1S/C20H23N3O/c1-19(2)14-10-11-20(19,3)17(12-14)22-23-18(24)16-9-8-13-6-4-5-7-15(13)21-16/h4-9,14H,10-12H2,1-3H3,(H,23,24)/b22-17+/t14-,20-/m0/s1
InChIKeyRVHDERNNETZFHU-SHGSZIJCSA-N
XLogP4.17
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide with MolForge

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Related Compounds

N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646
N'-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]quinoline-2-carboximidamide
CID 170856544
2-fluoro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328031
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
5-chloro-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
CID 9370981
5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
CID 23327905
3-(3-methyl-4-oxoquinazolin-2-yl)-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
CID 9087338
3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9371252
2-(1-oxophthalazin-2-yl)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 102604000
4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327983
3-(carbamoylamino)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328034

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide?
The IUPAC name of N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide (CID 23327836) is N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide.
What is the SMILES notation for N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide?
The canonical SMILES for N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc3ccccc3n1)C2.
What is the InChIKey of N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide?
The InChIKey is RVHDERNNETZFHU-SHGSZIJCSA-N. The full InChI is InChI=1S/C20H23N3O/c1-19(2)14-10-11-20(19,3)17(12-14)22-23-18(24)16-9-8-13-6-4-5-7-15(13)21-16/h4-9,14H,10-12H2,1-3H3,(H,23,24)/b22-17+/t14-,20-/m0/s1.
What are the key properties of N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide?
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]quinoline-2-carboxamide is sourced from PubChem (CID 23327836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).