1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide

C29H34N2O3S — CID 71541132

IUPAC1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
SMILESCOCCn1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIInChI=1S/C29H34N2O3S/c1-28(2)19-12-13-29(3,17-19)27(28)30-26(33)23-18-31(14-15-34-4)24-16-21(10-11-22(24)25(23)32)35-20-8-6-5-7-9-20/h5-11,16,18-19,27H,12-15,17H2,1-4H3,(H,30,33)/t19-,27+,29+/m0/s1
InChIKeyKOPJCFFPLXQVSA-ZFHUYMPMSA-N
MW490.67 g/mol
LogP5.74
Rot. Bonds7

About 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide

1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide (PubChem CID 71541132) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
PubChem CID71541132
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
SMILESCOCCn1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIInChI=1S/C29H34N2O3S/c1-28(2)19-12-13-29(3,17-19)27(28)30-26(33)23-18-31(14-15-34-4)24-16-21(10-11-22(24)25(23)32)35-20-8-6-5-7-9-20/h5-11,16,18-19,27H,12-15,17H2,1-4H3,(H,30,33)/t19-,27+,29+/m0/s1
InChIKeyKOPJCFFPLXQVSA-ZFHUYMPMSA-N
XLogP5.74
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-1-(4-hydroxybutyl)-4-oxo-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
CID 71453083
N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
CID 25034605
4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide
CID 71449467
4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 107030768
2-bromo-3,4,5-trimethoxy-N-[(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 98588244
1-butyl-5-methoxy-3-methyl-N-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-2-carboxamide
CID 91011114
N-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxyethyl)indole-3-carboxamide
CID 119032779
7-methoxy-2-methyl-1-(2-pyrrolidin-1-ylethyl)-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide
CID 163684338
5-methyl-1-phenyl-N-[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]imidazole-4-carboxamide
CID 90762489
5-amino-N-cyclopentyl-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxamide
CID 82212613
6,7-dimethoxy-2-methyl-1-(2-morpholin-4-ylethyl)-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide
CID 101196288
1-benzyl-N-[(4-methoxy-1-methylcyclohexyl)methyl]-4-oxoquinoline-3-carboxamide
CID 155949410

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide?
The IUPAC name of 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide (CID 71541132) is 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide.
What is the SMILES notation for 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide?
The canonical SMILES for 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide is COCCn1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21.
What is the InChIKey of 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide?
The InChIKey is KOPJCFFPLXQVSA-ZFHUYMPMSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-28(2)19-12-13-29(3,17-19)27(28)30-26(33)23-18-31(14-15-34-4)24-16-21(10-11-22(24)25(23)32)35-20-8-6-5-7-9-20/h5-11,16,18-19,27H,12-15,17H2,1-4H3,(H,30,33)/t19-,27+,29+/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide?
1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide has a molecular weight of 490.67 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide is sourced from PubChem (CID 71541132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).