N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide

C29H31N5O2 — CID 21093005

IUPACN-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc3c(c2)nnn3C(C)C)c2ccccc21
InChIInChI=1S/C29H31N5O2/c1-5-28(35)33(22-11-7-6-8-12-22)27-17-20(4)32(25-14-10-9-13-23(25)27)29(36)21-15-16-26-24(18-21)30-31-34(26)19(2)3/h6-16,18-20,27H,5,17H2,1-4H3/t20-,27+/m1/s1
InChIKeyWNWCNNXROLONSM-HRFSGMKKSA-N
MW481.60 g/mol
LogP5.94
Rot. Bonds5

About N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide

N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (PubChem CID 21093005) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
PubChem CID21093005
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC NameN-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc3c(c2)nnn3C(C)C)c2ccccc21
InChIInChI=1S/C29H31N5O2/c1-5-28(35)33(22-11-7-6-8-12-22)27-17-20(4)32(25-14-10-9-13-23(25)27)29(36)21-15-16-26-24(18-21)30-31-34(26)19(2)3/h6-16,18-20,27H,5,17H2,1-4H3/t20-,27+/m1/s1
InChIKeyWNWCNNXROLONSM-HRFSGMKKSA-N
XLogP5.94
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 11524996
N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 86592013
N-[(2R,4S)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093030
N-[(2R,4S)-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093020
2-[4-[(2R,4S)-2-methyl-4-(N-propanoylanilino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]acetic acid
CID 68918397
N-[2-methyl-1-(4-pyrazol-1-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 58859819
N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 1100225
N-(2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl)-N-phenylpropanamide
CID 3103979
(2-methyl-2,3-dihydroindol-1-yl)-(1-propan-2-ylbenzotriazol-5-yl)methanone
CID 53051636
N-[1-[4-[butyl(ethyl)amino]benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 91202212
3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid
CID 69427262
N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 58859837

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (CID 21093005) is N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc3c(c2)nnn3C(C)C)c2ccccc21.
What is the InChIKey of N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
The InChIKey is WNWCNNXROLONSM-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-5-28(35)33(22-11-7-6-8-12-22)27-17-20(4)32(25-14-10-9-13-23(25)27)29(36)21-15-16-26-24(18-21)30-31-34(26)19(2)3/h6-16,18-20,27H,5,17H2,1-4H3/t20-,27+/m1/s1.
What are the key properties of N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?
N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide has a molecular weight of 481.60 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-methyl-1-(1-propan-2-ylbenzotriazole-5-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 21093005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).