[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C28H25N3O6 — CID 55458318

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CC2)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C28H25N3O6/c1-15(26(32)31-28(34)29-18-8-9-18)37-27(33)24-19-4-2-3-5-21(19)30-25-17(7-10-20(24)25)12-16-6-11-22-23(13-16)36-14-35-22/h2-6,11-13,15,18H,7-10,14H2,1H3,(H2,29,31,32,34)/b17-12+
InChIKeyANQOPJFDWNMVLF-SFQUDFHCSA-N
MW499.52 g/mol
LogP3.98
Rot. Bonds5

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 55458318) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID55458318
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CC2)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C28H25N3O6/c1-15(26(32)31-28(34)29-18-8-9-18)37-27(33)24-19-4-2-3-5-21(19)30-25-17(7-10-20(24)25)12-16-6-11-22-23(13-16)36-14-35-22/h2-6,11-13,15,18H,7-10,14H2,1H3,(H2,29,31,32,34)/b17-12+
InChIKeyANQOPJFDWNMVLF-SFQUDFHCSA-N
XLogP3.98
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945341
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 92535450
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 98408850
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5027139
[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3972575
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 41165831
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26057311
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98408808
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 98397487
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 40786351
[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
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4545395

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 55458318) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CC2)C(=O)NC(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is ANQOPJFDWNMVLF-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-15(26(32)31-28(34)29-18-8-9-18)37-27(33)24-19-4-2-3-5-21(19)30-25-17(7-10-20(24)25)12-16-6-11-22-23(13-16)36-14-35-22/h2-6,11-13,15,18H,7-10,14H2,1H3,(H2,29,31,32,34)/b17-12+.
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 499.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 55458318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).