prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

C22H25N3O3S — CID 58919455

IUPACprop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H]2C(c3ccsc3)Nc3ccc(C(=O)N(C)C)cc3[C@H]21
InChIInChI=1S/C22H25N3O3S/c1-4-10-28-22(27)25-9-7-16-19(15-8-11-29-13-15)23-18-6-5-14(21(26)24(2)3)12-17(18)20(16)25/h4-6,8,11-13,16,19-20,23H,1,7,9-10H2,2-3H3/t16-,19?,20-/m0/s1
InChIKeyQHOSWCPDKWEGDB-LIXNJBPUSA-N
MW411.53 g/mol
LogP4.30
Rot. Bonds4

About prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (PubChem CID 58919455) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
PubChem CID58919455
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nameprop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H]2C(c3ccsc3)Nc3ccc(C(=O)N(C)C)cc3[C@H]21
InChIInChI=1S/C22H25N3O3S/c1-4-10-28-22(27)25-9-7-16-19(15-8-11-29-13-15)23-18-6-5-14(21(26)24(2)3)12-17(18)20(16)25/h4-6,8,11-13,16,19-20,23H,1,7,9-10H2,2-3H3/t16-,19?,20-/m0/s1
InChIKeyQHOSWCPDKWEGDB-LIXNJBPUSA-N
XLogP4.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate with MolForge

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Related Compounds

N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
CID 20857481
8-methyl-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 3570020
N-(3-Methylbutyl)-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 5147248
8-methyl-4-oxo-N,N-dipropyl-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 6620052
8-Methyl-N-(3-methylbutyl)-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 6622788
5-ethyl-N-isopropyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 16193902
N-(2-methoxyethyl)-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 20855952
5-Ethyl-N-(3-methylbutyl)-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 20865361
N-(3-morpholin-4-ylpropyl)-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 3237845
N-(sec-butyl)-8-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 4340720
5-ethyl-4-oxo-N-(thiophen-2-ylmethyl)-2-thieno[3,2-c]quinolinecarboxamide
CID 5308769
N-(2,2-dimethoxyethyl)-5-ethyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 6622439

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The IUPAC name of prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (CID 58919455) is prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The canonical SMILES for prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is C=CCOC(=O)N1CC[C@H]2C(c3ccsc3)Nc3ccc(C(=O)N(C)C)cc3[C@H]21.
What is the InChIKey of prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The InChIKey is QHOSWCPDKWEGDB-LIXNJBPUSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-10-28-22(27)25-9-7-16-19(15-8-11-29-13-15)23-18-6-5-14(21(26)24(2)3)12-17(18)20(16)25/h4-6,8,11-13,16,19-20,23H,1,7,9-10H2,2-3H3/t16-,19?,20-/m0/s1.
What are the key properties of prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3aS,9bS)-8-(dimethylcarbamoyl)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is sourced from PubChem (CID 58919455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).