3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide

C31H35N3O4 — CID 58859661

IUPAC3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide
SMILESCOc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(CCC(=O)N(C)C)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C31H35N3O4/c1-21-20-29(34(22(2)35)25-15-10-23(11-16-25)12-19-30(36)32(3)4)27-8-6-7-9-28(27)33(21)31(37)24-13-17-26(38-5)18-14-24/h6-11,13-18,21,29H,12,19-20H2,1-5H3/t21-,29+/m0/s1
InChIKeySFAHPZSJUYJQKF-KCWXNJEJSA-N
MW513.64 g/mol
LogP5.25
Rot. Bonds7

About 3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide

3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide (PubChem CID 58859661) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide
PubChem CID58859661
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide
SMILESCOc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(CCC(=O)N(C)C)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C31H35N3O4/c1-21-20-29(34(22(2)35)25-15-10-23(11-16-25)12-19-30(36)32(3)4)27-8-6-7-9-28(27)33(21)31(37)24-13-17-26(38-5)18-14-24/h6-11,13-18,21,29H,12,19-20H2,1-5H3/t21-,29+/m0/s1
InChIKeySFAHPZSJUYJQKF-KCWXNJEJSA-N
XLogP5.25
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid
CID 71029107
N-(4-aminophenyl)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 58859767
methyl 2-[4-[acetyl-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]acetate
CID 68921236
N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)acetamide
CID 21092894
methyl 2-[4-[acetyl-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-methylpropanoate
CID 68925668
N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 58859658
2-[4-[acetyl-[2-methyl-1-(4-propoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
CID 143124405
N-[(2S,4R)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)acetamide
CID 58859670
N-[(2S,4S)-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 7097678
N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 19576143
ethyl 2-[4-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]phenyl]acetate
CID 69425424
N-[1-[4-(3-aminopropoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 68921537

Frequently Asked Questions

What is the IUPAC name of 3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide (CID 58859661) is 3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide is COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(CCC(=O)N(C)C)cc3)C[C@@H]2C)cc1.
What is the InChIKey of 3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide?
The InChIKey is SFAHPZSJUYJQKF-KCWXNJEJSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-21-20-29(34(22(2)35)25-15-10-23(11-16-25)12-19-30(36)32(3)4)27-8-6-7-9-28(27)33(21)31(37)24-13-17-26(38-5)18-14-24/h6-11,13-18,21,29H,12,19-20H2,1-5H3/t21-,29+/m0/s1.
What are the key properties of 3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide?
3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide has a molecular weight of 513.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[acetyl-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 58859661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).