N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide

C26H25BrN2O2 — CID 21093039

IUPACN-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C26H25BrN2O2/c1-3-25(30)29(21-9-5-4-6-10-21)24-17-18(2)28(23-12-8-7-11-22(23)24)26(31)19-13-15-20(27)16-14-19/h4-16,18,24H,3,17H2,1-2H3/t18-,24+/m1/s1
InChIKeyKBOITFUHDQTLJO-KOSHJBKYSA-N
MW477.40 g/mol
LogP6.37
Rot. Bonds4

About N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide

N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (PubChem CID 21093039) has the molecular formula C26H25BrN2O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
PubChem CID21093039
Molecular FormulaC26H25BrN2O2
Molecular Weight477.40 g/mol
Exact Mass476.11
IUPAC NameN-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C26H25BrN2O2/c1-3-25(30)29(21-9-5-4-6-10-21)24-17-18(2)28(23-12-8-7-11-22(23)24)26(31)19-13-15-20(27)16-14-19/h4-16,18,24H,3,17H2,1-2H3/t18-,24+/m1/s1
InChIKeyKBOITFUHDQTLJO-KOSHJBKYSA-N
XLogP6.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (CID 21093039) is N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The InChIKey is KBOITFUHDQTLJO-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H25BrN2O2/c1-3-25(30)29(21-9-5-4-6-10-21)24-17-18(2)28(23-12-8-7-11-22(23)24)26(31)19-13-15-20(27)16-14-19/h4-16,18,24H,3,17H2,1-2H3/t18-,24+/m1/s1.
What are the key properties of N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide has a molecular weight of 477.40 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 21093039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).