3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

C26H27N3O3 — CID 76859124

IUPAC3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCN(C)CCCNC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C26H27N3O3/c1-29(2)13-5-12-27-26(30)24-19-6-3-4-7-21(19)28-25-18(9-10-20(24)25)14-17-8-11-22-23(15-17)32-16-31-22/h3-4,6-8,11,14-15H,5,9-10,12-13,16H2,1-2H3,(H,27,30)
InChIKeyRDEZHVAWXGTKIW-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.13
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (PubChem CID 76859124) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
PubChem CID76859124
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCN(C)CCCNC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C26H27N3O3/c1-29(2)13-5-12-27-26(30)24-19-6-3-4-7-21(19)28-25-18(9-10-20(24)25)14-17-8-11-22-23(15-17)32-16-31-22/h3-4,6-8,11,14-15H,5,9-10,12-13,16H2,1-2H3,(H,27,30)
InChIKeyRDEZHVAWXGTKIW-UHFFFAOYSA-N
XLogP4.13
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 76859122
[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3972575
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5027139
N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 55962053
2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4276082
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-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 75409462
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 7428283
[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
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 55458318
[2-(2,6-dimethylanilino)-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945273

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (CID 76859124) is 3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is CN(C)CCCNC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The InChIKey is RDEZHVAWXGTKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-29(2)13-5-12-27-26(30)24-19-6-3-4-7-21(19)28-25-18(9-10-20(24)25)14-17-8-11-22-23(15-17)32-16-31-22/h3-4,6-8,11,14-15H,5,9-10,12-13,16H2,1-2H3,(H,27,30).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 76859124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).