4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal

C18H21NO4 — CID 11324508

IUPAC4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal
SMILESCOc1cc2c(cc1OC)[C@@]1(CCCC=O)C=CC(=O)N1CC2
InChIInChI=1S/C18H21NO4/c1-22-15-11-13-6-9-19-17(21)5-8-18(19,7-3-4-10-20)14(13)12-16(15)23-2/h5,8,10-12H,3-4,6-7,9H2,1-2H3/t18-/m1/s1
InChIKeySAZCNOHDLWQKHB-GOSISDBHSA-N
MW315.37 g/mol
LogP2.22
Rot. Bonds6

About 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal

4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal (PubChem CID 11324508) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal.

Molecular Properties

Compound Name4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal
PubChem CID11324508
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal
SMILESCOc1cc2c(cc1OC)[C@@]1(CCCC=O)C=CC(=O)N1CC2
InChIInChI=1S/C18H21NO4/c1-22-15-11-13-6-9-19-17(21)5-8-18(19,7-3-4-10-20)14(13)12-16(15)23-2/h5,8,10-12H,3-4,6-7,9H2,1-2H3/t18-/m1/s1
InChIKeySAZCNOHDLWQKHB-GOSISDBHSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal with MolForge

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Related Compounds

8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
10b-butyl-8,9-dimethoxy-1,1,2-trimethyl-5,6-dihydroimidazo[5,1-a]isoquinolin-3-one
CID 102001951
1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
CID 11793180
CID 102016574
CID 102016574
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)acetamide
CID 11076321
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
CID 54672595
6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinolin-7-amine
CID 142365913
(1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one
CID 10670080
14-(aminomethyl)-4,5-dimethoxy-15-methyl-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-11-one
CID 78161966
1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one
CID 102406939

Frequently Asked Questions

What is the IUPAC name of 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal?
The IUPAC name of 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal (CID 11324508) is 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal.
What is the SMILES notation for 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal?
The canonical SMILES for 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal is COc1cc2c(cc1OC)[C@@]1(CCCC=O)C=CC(=O)N1CC2.
What is the InChIKey of 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal?
The InChIKey is SAZCNOHDLWQKHB-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-15-11-13-6-9-19-17(21)5-8-18(19,7-3-4-10-20)14(13)12-16(15)23-2/h5,8,10-12H,3-4,6-7,9H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal?
4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal has a molecular weight of 315.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10bR)-8,9-dimethoxy-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-10b-yl]butanal is sourced from PubChem (CID 11324508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).