(5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one

C23H27NO4 — CID 11545402

IUPAC(5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)C1(C)CCC(=O)N1[C@H](COCc1ccccc1)C2
InChIInChI=1S/C23H27NO4/c1-23-10-9-22(25)24(23)18(15-28-14-16-7-5-4-6-8-16)11-17-12-20(26-2)21(27-3)13-19(17)23/h4-8,12-13,18H,9-11,14-15H2,1-3H3/t18-,23?/m0/s1
InChIKeyZDKDXMHEFNATDI-XNUZUHMRSA-N
MW381.47 g/mol
LogP3.68
Rot. Bonds6

About (5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one

(5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 11545402) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
PubChem CID11545402
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)C1(C)CCC(=O)N1[C@H](COCc1ccccc1)C2
InChIInChI=1S/C23H27NO4/c1-23-10-9-22(25)24(23)18(15-28-14-16-7-5-4-6-8-16)11-17-12-20(26-2)21(27-3)13-19(17)23/h4-8,12-13,18H,9-11,14-15H2,1-3H3/t18-,23?/m0/s1
InChIKeyZDKDXMHEFNATDI-XNUZUHMRSA-N
XLogP3.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
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3-(phenylmethoxymethyl)cyclobutan-1-one
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3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
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(1R,2R,6R,14R,15R,19R)-11,15-dimethoxy-5-methyl-19-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-17-one
CID 102211875
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
CID 10907605
3-(5-methoxy-3-oxo-6-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342515
[(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate
CID 71507087
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione
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Frequently Asked Questions

What is the IUPAC name of (5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of (5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one (CID 11545402) is (5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for (5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for (5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one is COc1cc2c(cc1OC)C1(C)CCC(=O)N1[C@H](COCc1ccccc1)C2.
What is the InChIKey of (5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is ZDKDXMHEFNATDI-XNUZUHMRSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23-10-9-22(25)24(23)18(15-28-14-16-7-5-4-6-8-16)11-17-12-20(26-2)21(27-3)13-19(17)23/h4-8,12-13,18H,9-11,14-15H2,1-3H3/t18-,23?/m0/s1.
What are the key properties of (5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
(5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 381.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8,9-dimethoxy-10b-methyl-5-(phenylmethoxymethyl)-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 11545402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).