N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide

C24H28N2O3S — CID 66925772

IUPACN-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1CO)-c1c(-c3cccs3)cc(C(=O)NCC(C)(C)C)n1CC2
InChIInChI=1S/C24H28N2O3S/c1-24(2,3)14-25-23(28)19-12-18(21-6-5-9-30-21)22-17-10-16(13-27)20(29-4)11-15(17)7-8-26(19)22/h5-6,9-12,27H,7-8,13-14H2,1-4H3,(H,25,28)
InChIKeyRTLITSIZNLYWAH-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.72
Rot. Bonds5

About N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide

N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 66925772) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID66925772
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC NameN-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1CO)-c1c(-c3cccs3)cc(C(=O)NCC(C)(C)C)n1CC2
InChIInChI=1S/C24H28N2O3S/c1-24(2,3)14-25-23(28)19-12-18(21-6-5-9-30-21)22-17-10-16(13-27)20(29-4)11-15(17)7-8-26(19)22/h5-6,9-12,27H,7-8,13-14H2,1-4H3,(H,25,28)
InChIKeyRTLITSIZNLYWAH-UHFFFAOYSA-N
XLogP4.72
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 66925728
9-(3-hydroxy-3-methylbutyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
CID 142761394
1-(2,4-difluorophenyl)-N-(2,2-dimethylpropyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 66925843
N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
CID 67529321
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
1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane
CID 143843383
ethyl 8-methoxy-9-(2-methylpropanoylamino)-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 58147658
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
ethyl 9-acetyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 58147720
9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 58147707
8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
CID 142763656
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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 66925772) is N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is COc1cc2c(cc1CO)-c1c(-c3cccs3)cc(C(=O)NCC(C)(C)C)n1CC2.
What is the InChIKey of N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is RTLITSIZNLYWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-24(2,3)14-25-23(28)19-12-18(21-6-5-9-30-21)22-17-10-16(13-27)20(29-4)11-15(17)7-8-26(19)22/h5-6,9-12,27H,7-8,13-14H2,1-4H3,(H,25,28).
What are the key properties of N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-9-(hydroxymethyl)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 66925772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).