[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

C30H24N2O4 — CID 4008225

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c1C
InChIInChI=1S/C30H24N2O4/c1-17-28(19(3)33)18(2)31-29(17)27(34)16-36-30(35)24-15-26(32-25-14-7-6-12-23(24)25)22-13-8-10-20-9-4-5-11-21(20)22/h4-15,31H,16H2,1-3H3
InChIKeyAAPGECKXIRIJPZ-UHFFFAOYSA-N
MW476.53 g/mol
LogP6.24
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 4008225) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
PubChem CID4008225
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c1C
InChIInChI=1S/C30H24N2O4/c1-17-28(19(3)33)18(2)31-29(17)27(34)16-36-30(35)24-15-26(32-25-14-7-6-12-23(24)25)22-13-8-10-20-9-4-5-11-21(20)22/h4-15,31H,16H2,1-3H3
InChIKeyAAPGECKXIRIJPZ-UHFFFAOYSA-N
XLogP6.24
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009299
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3284351
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530900
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 4237914
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3594255
1-(2-naphthalen-1-ylquinolin-4-yl)ethanone
CID 140742402
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 3634245
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771188
[2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 2335666

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (CID 4008225) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The InChIKey is AAPGECKXIRIJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4/c1-17-28(19(3)33)18(2)31-29(17)27(34)16-36-30(35)24-15-26(32-25-14-7-6-12-23(24)25)22-13-8-10-20-9-4-5-11-21(20)22/h4-15,31H,16H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 4008225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).