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

C16H21NO4 — CID 11197076

IUPAC(5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@]1(C)CCC(=O)N1[C@H](CO)C2
InChIInChI=1S/C16H21NO4/c1-16-5-4-15(19)17(16)11(9-18)6-10-7-13(20-2)14(21-3)8-12(10)16/h7-8,11,18H,4-6,9H2,1-3H3/t11-,16-/m0/s1
InChIKeyMWZCYAMYJVCPSW-ZBEGNZNMSA-N
MW291.35 g/mol
LogP1.46
Rot. Bonds3

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

(5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 11197076) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
PubChem CID11197076
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)[C@]1(C)CCC(=O)N1[C@H](CO)C2
InChIInChI=1S/C16H21NO4/c1-16-5-4-15(19)17(16)11(9-18)6-10-7-13(20-2)14(21-3)8-12(10)16/h7-8,11,18H,4-6,9H2,1-3H3/t11-,16-/m0/s1
InChIKeyMWZCYAMYJVCPSW-ZBEGNZNMSA-N
XLogP1.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of (5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one (CID 11197076) is (5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for (5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for (5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one is COc1cc2c(cc1OC)[C@]1(C)CCC(=O)N1[C@H](CO)C2.
What is the InChIKey of (5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is MWZCYAMYJVCPSW-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16-5-4-15(19)17(16)11(9-18)6-10-7-13(20-2)14(21-3)8-12(10)16/h7-8,11,18H,4-6,9H2,1-3H3/t11-,16-/m0/s1.
What are the key properties of (5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one?
(5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 291.35 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(hydroxymethyl)-8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 11197076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).