2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one

C25H30N2O3S — CID 66925776

IUPAC2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one
SMILESCOc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)C(C)N(C)C)n1CC2
InChIInChI=1S/C25H30N2O3S/c1-15(2)30-22-14-18-17(12-21(22)29-6)9-10-27-20(25(28)16(3)26(4)5)13-19(24(18)27)23-8-7-11-31-23/h7-8,11-16H,9-10H2,1-6H3
InChIKeySVBDJIOCOKHLLI-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.37
Rot. Bonds7

About 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one

2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one (PubChem CID 66925776) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one.

Molecular Properties

Compound Name2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one
PubChem CID66925776
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one
SMILESCOc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)C(C)N(C)C)n1CC2
InChIInChI=1S/C25H30N2O3S/c1-15(2)30-22-14-18-17(12-21(22)29-6)9-10-27-20(25(28)16(3)26(4)5)13-19(24(18)27)23-8-7-11-31-23/h7-8,11-16H,9-10H2,1-6H3
InChIKeySVBDJIOCOKHLLI-UHFFFAOYSA-N
XLogP5.37
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one with MolForge

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Related Compounds

4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 154384588
1,4-diazepan-1-yl-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone
CID 58147552
N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 66925641
N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide
CID 123778546
ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464790
N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
CID 67530240
1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane
CID 143843383
ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 58147720
methyl N-[2-[[3-[tert-butyl(methyl)carbamoyl]-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]ethyl]carbamate
CID 66925703
8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
CID 142763656
sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride
CID 172860294
ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 58147658

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one?
The IUPAC name of 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one (CID 66925776) is 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one.
What is the SMILES notation for 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one?
The canonical SMILES for 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one is COc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)C(C)N(C)C)n1CC2.
What is the InChIKey of 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one?
The InChIKey is SVBDJIOCOKHLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-15(2)30-22-14-18-17(12-21(22)29-6)9-10-27-20(25(28)16(3)26(4)5)13-19(24(18)27)23-8-7-11-31-23/h7-8,11-16H,9-10H2,1-6H3.
What are the key properties of 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one?
2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one has a molecular weight of 438.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)propan-1-one is sourced from PubChem (CID 66925776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).