[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate

C29H29ClN2O4 — CID 2513154

IUPAC[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCOC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)c1C
InChIInChI=1S/C29H29ClN2O4/c1-17-13-24(20(4)32(17)18(2)15-35-5)26(33)16-36-29(34)27-19(3)28(21-9-8-10-22(30)14-21)31-25-12-7-6-11-23(25)27/h6-14,18H,15-16H2,1-5H3/t18-/m0/s1
InChIKeyCCBAMUKQBKICSF-SFHVURJKSA-N
MW505.01 g/mol
LogP6.53
Rot. Bonds8

About [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate

[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (PubChem CID 2513154) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
PubChem CID2513154
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Name[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCOC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)c1C
InChIInChI=1S/C29H29ClN2O4/c1-17-13-24(20(4)32(17)18(2)15-35-5)26(33)16-36-29(34)27-19(3)28(21-9-8-10-22(30)14-21)31-25-12-7-6-11-23(25)27/h6-14,18H,15-16H2,1-5H3/t18-/m0/s1
InChIKeyCCBAMUKQBKICSF-SFHVURJKSA-N
XLogP6.53
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825429
(2-amino-2-oxoethyl) 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2380079
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2580488
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3520659
[2-(diethylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2580492
[2-(benzhydrylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2366069
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2094209
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724709
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2409620
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775320
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980653
2-(2-fluorophenoxy)ethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2410604

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (CID 2513154) is [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)c1C.
What is the InChIKey of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The InChIKey is CCBAMUKQBKICSF-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-17-13-24(20(4)32(17)18(2)15-35-5)26(33)16-36-29(34)27-19(3)28(21-9-8-10-22(30)14-21)31-25-12-7-6-11-23(25)27/h6-14,18H,15-16H2,1-5H3/t18-/m0/s1.
What are the key properties of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate has a molecular weight of 505.01 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2513154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).