(2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide

C27H31N3O3 — CID 44562796

IUPAC(2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C27H31N3O3/c1-5-24-18(2)26(28-19-11-7-6-8-12-19)23-13-9-10-14-25(23)30(24)27(31)29-20-15-21(32-3)17-22(16-20)33-4/h6-18,24,26,28H,5H2,1-4H3,(H,29,31)/t18-,24-,26+/m1/s1
InChIKeyCYINGDDLPAGQQP-UFKXBGGNSA-N
MW445.56 g/mol
LogP6.32
Rot. Bonds6

About (2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide

(2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 44562796) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID44562796
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C27H31N3O3/c1-5-24-18(2)26(28-19-11-7-6-8-12-19)23-13-9-10-14-25(23)30(24)27(31)29-20-15-21(32-3)17-22(16-20)33-4/h6-18,24,26,28H,5H2,1-4H3,(H,29,31)/t18-,24-,26+/m1/s1
InChIKeyCYINGDDLPAGQQP-UFKXBGGNSA-N
XLogP6.32
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of (2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (CID 44562796) is (2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide is CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of (2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is CYINGDDLPAGQQP-UFKXBGGNSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-5-24-18(2)26(28-19-11-7-6-8-12-19)23-13-9-10-14-25(23)30(24)27(31)29-20-15-21(32-3)17-22(16-20)33-4/h6-18,24,26,28H,5H2,1-4H3,(H,29,31)/t18-,24-,26+/m1/s1.
What are the key properties of (2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
(2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-anilino-N-(3,5-dimethoxyphenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 44562796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).