[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C27H26N2O5 — CID 3972575

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C27H26N2O5/c1-16(2)13-28-24(30)14-32-27(31)25-19-5-3-4-6-21(19)29-26-18(8-9-20(25)26)11-17-7-10-22-23(12-17)34-15-33-22/h3-7,10-12,16H,8-9,13-15H2,1-2H3,(H,28,30)
InChIKeyUZRUWJVQWNWLQN-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.38
Rot. Bonds6

About [2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 3972575) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID3972575
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C27H26N2O5/c1-16(2)13-28-24(30)14-32-27(31)25-19-5-3-4-6-21(19)29-26-18(8-9-20(25)26)11-17-7-10-22-23(12-17)34-15-33-22/h3-7,10-12,16H,8-9,13-15H2,1-2H3,(H,28,30)
InChIKeyUZRUWJVQWNWLQN-UHFFFAOYSA-N
XLogP4.38
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5027139
N,N-dimethylformamide;[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 73242998
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 41287529
[2-(2,6-dimethylanilino)-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945273
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 75409462
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409139
2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4276082
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5133073
[2-(ethylamino)-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 92934183
[2-(ethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213342
3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 76859124
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 55458318

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 3972575) is [2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is UZRUWJVQWNWLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16(2)13-28-24(30)14-32-27(31)25-19-5-3-4-6-21(19)29-26-18(8-9-20(25)26)11-17-7-10-22-23(12-17)34-15-33-22/h3-7,10-12,16H,8-9,13-15H2,1-2H3,(H,28,30).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 3972575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).