N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C30H33N3O5S — CID 58859658

IUPACN-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C30H33N3O5S/c1-21-20-29(27-8-4-5-9-28(27)32(21)30(35)23-10-14-25(38-3)15-11-23)33(22(2)34)24-12-16-26(17-13-24)39(36,37)31-18-6-7-19-31/h4-5,8-17,21,29H,6-7,18-20H2,1-3H3/t21-,29+/m0/s1
InChIKeyNOGJJLFQFSNZRB-KCWXNJEJSA-N
MW547.68 g/mol
LogP5.01
Rot. Bonds6

About N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 58859658) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID58859658
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC NameN-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C30H33N3O5S/c1-21-20-29(27-8-4-5-9-28(27)32(21)30(35)23-10-14-25(38-3)15-11-23)33(22(2)34)24-12-16-26(17-13-24)39(36,37)31-18-6-7-19-31/h4-5,8-17,21,29H,6-7,18-20H2,1-3H3/t21-,29+/m0/s1
InChIKeyNOGJJLFQFSNZRB-KCWXNJEJSA-N
XLogP5.01
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid
CID 71029107
methyl 2-[4-[acetyl-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-methylpropanoate
CID 68925668
N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-methoxy-N-phenylbenzamide
CID 2319886
N-[(2S,4S)-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 7097678
N-[(2S,4R)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)acetamide
CID 58859670
N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 19576143
N-cyclopropyl-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68923656
N-[(2S,4S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylthiophene-2-carboxamide
CID 1108479
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68921611
(E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide
CID 40838810

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 58859658) is N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C[C@@H]2C)cc1.
What is the InChIKey of N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is NOGJJLFQFSNZRB-KCWXNJEJSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-21-20-29(27-8-4-5-9-28(27)32(21)30(35)23-10-14-25(38-3)15-11-23)33(22(2)34)24-12-16-26(17-13-24)39(36,37)31-18-6-7-19-31/h4-5,8-17,21,29H,6-7,18-20H2,1-3H3/t21-,29+/m0/s1.
What are the key properties of N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 547.68 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 58859658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).