N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide

C22H22N2O3S — CID 143843414

IUPACN-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide
SMILESCOc1cc2c(cc1NC(=O)C(C)C)-c1c(-c3cccs3)cc(C=O)n1CC2
InChIInChI=1S/C22H22N2O3S/c1-13(2)22(26)23-18-11-16-14(9-19(18)27-3)6-7-24-15(12-25)10-17(21(16)24)20-5-4-8-28-20/h4-5,8-13H,6-7H2,1-3H3,(H,23,26)
InChIKeyKPDOKCRGEGATBP-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.86
Rot. Bonds5

About N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide

N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide (PubChem CID 143843414) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide
PubChem CID143843414
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide
SMILESCOc1cc2c(cc1NC(=O)C(C)C)-c1c(-c3cccs3)cc(C=O)n1CC2
InChIInChI=1S/C22H22N2O3S/c1-13(2)22(26)23-18-11-16-14(9-19(18)27-3)6-7-24-15(12-25)10-17(21(16)24)20-5-4-8-28-20/h4-5,8-13H,6-7H2,1-3H3,(H,23,26)
InChIKeyKPDOKCRGEGATBP-UHFFFAOYSA-N
XLogP4.86
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide?
The IUPAC name of N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide (CID 143843414) is N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide.
What is the SMILES notation for N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide?
The canonical SMILES for N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide is COc1cc2c(cc1NC(=O)C(C)C)-c1c(-c3cccs3)cc(C=O)n1CC2.
What is the InChIKey of N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide?
The InChIKey is KPDOKCRGEGATBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-13(2)22(26)23-18-11-16-14(9-19(18)27-3)6-7-24-15(12-25)10-17(21(16)24)20-5-4-8-28-20/h4-5,8-13H,6-7H2,1-3H3,(H,23,26).
What are the key properties of N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide?
N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide has a molecular weight of 394.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-formyl-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-9-yl)-2-methylpropanamide is sourced from PubChem (CID 143843414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).