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

C23H25NO4 — CID 7980653

IUPAC[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
SMILESCOC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3ccccc3c2)c1C
InChIInChI=1S/C23H25NO4/c1-15-11-21(17(3)24(15)16(2)13-27-4)22(25)14-28-23(26)20-10-9-18-7-5-6-8-19(18)12-20/h5-12,16H,13-14H2,1-4H3/t16-/m0/s1
InChIKeySCYWMZZBAPREQY-INIZCTEOSA-N
MW379.46 g/mol
LogP4.51
Rot. Bonds7

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

[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate (PubChem CID 7980653) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
PubChem CID7980653
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
SMILESCOC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3ccccc3c2)c1C
InChIInChI=1S/C23H25NO4/c1-15-11-21(17(3)24(15)16(2)13-27-4)22(25)14-28-23(26)20-10-9-18-7-5-6-8-19(18)12-20/h5-12,16H,13-14H2,1-4H3/t16-/m0/s1
InChIKeySCYWMZZBAPREQY-INIZCTEOSA-N
XLogP4.51
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 7861869
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2409620
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010328
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417039
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775320
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558601
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 42981421
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2410439
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724709
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 42967268
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326166

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate?
The IUPAC name of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate (CID 7980653) is [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate is COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3ccccc3c2)c1C.
What is the InChIKey of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate?
The InChIKey is SCYWMZZBAPREQY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25NO4/c1-15-11-21(17(3)24(15)16(2)13-27-4)22(25)14-28-23(26)20-10-9-18-7-5-6-8-19(18)12-20/h5-12,16H,13-14H2,1-4H3/t16-/m0/s1.
What are the key properties of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate?
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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] naphthalene-2-carboxylate is sourced from PubChem (CID 7980653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).