(5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

C21H21NO7 — CID 10763446

IUPAC(5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESCOc1cc2c(c(O)c1OC)[C@H](O)[C@H]1CCC(=O)N1[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO7/c1-26-15-8-11-17(20(25)21(15)27-2)19(24)12-4-6-16(23)22(12)18(11)10-3-5-13-14(7-10)29-9-28-13/h3,5,7-8,12,18-19,24-25H,4,6,9H2,1-2H3/t12-,18-,19-/m1/s1
InChIKeyLBMHTQBMZVLESM-QQGDVQBRSA-N
MW399.40 g/mol
LogP2.27
Rot. Bonds3

About (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

(5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (PubChem CID 10763446) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.

Molecular Properties

Compound Name(5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
PubChem CID10763446
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name(5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESCOc1cc2c(c(O)c1OC)[C@H](O)[C@H]1CCC(=O)N1[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO7/c1-26-15-8-11-17(20(25)21(15)27-2)19(24)12-4-6-16(23)22(12)18(11)10-3-5-13-14(7-10)29-9-28-13/h3,5,7-8,12,18-19,24-25H,4,6,9H2,1-2H3/t12-,18-,19-/m1/s1
InChIKeyLBMHTQBMZVLESM-QQGDVQBRSA-N
XLogP2.27
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one with MolForge

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Related Compounds

(5R,9aR)-5-(3,4,5-trimethoxyphenyl)-5,8,9,9a-tetrahydro-[1,3]benzodioxolo[6,5-f]indolizine-7,10-dione
CID 10525666
1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 15998371
5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol
CID 118711164
(4S)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 707554
4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
CID 70695728
(7S,7aS)-7-(1,3-benzodioxol-5-yl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione
CID 124890945
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3961457
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyquinazolin-4-one
CID 7749326
5-[(6R)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 163187665
5-[(3S,3aR,6R,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 101389128
4-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 102066418

Frequently Asked Questions

What is the IUPAC name of (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The IUPAC name of (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (CID 10763446) is (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.
What is the SMILES notation for (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The canonical SMILES for (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is COc1cc2c(c(O)c1OC)[C@H](O)[C@H]1CCC(=O)N1[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The InChIKey is LBMHTQBMZVLESM-QQGDVQBRSA-N. The full InChI is InChI=1S/C21H21NO7/c1-26-15-8-11-17(20(25)21(15)27-2)19(24)12-4-6-16(23)22(12)18(11)10-3-5-13-14(7-10)29-9-28-13/h3,5,7-8,12,18-19,24-25H,4,6,9H2,1-2H3/t12-,18-,19-/m1/s1.
What are the key properties of (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
(5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one has a molecular weight of 399.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is sourced from PubChem (CID 10763446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).