(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

C27H26N2O7 — CID 58501858

IUPAC(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3cccnc3)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C27H26N2O7/c1-29-11-9-15-18(14-6-5-10-28-12-14)25-26(35-13-34-25)24(33-4)19(15)21(29)22-16-7-8-17(31-2)23(32-3)20(16)27(30)36-22/h5-8,10,12,21-22H,9,11,13H2,1-4H3/t21-,22+/m1/s1
InChIKeyMYDAZBIVTWPPBN-YADHBBJMSA-N
MW490.51 g/mol
LogP3.94
Rot. Bonds5

About (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (PubChem CID 58501858) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
PubChem CID58501858
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3cccnc3)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C27H26N2O7/c1-29-11-9-15-18(14-6-5-10-28-12-14)25-26(35-13-34-25)24(33-4)19(15)21(29)22-16-7-8-17(31-2)23(32-3)20(16)27(30)36-22/h5-8,10,12,21-22H,9,11,13H2,1-4H3/t21-,22+/m1/s1
InChIKeyMYDAZBIVTWPPBN-YADHBBJMSA-N
XLogP3.94
TPSA88.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (CID 58501858) is (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3cccnc3)c3c(c2OC)OCO3)CCN1C.
What is the InChIKey of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
The InChIKey is MYDAZBIVTWPPBN-YADHBBJMSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-29-11-9-15-18(14-6-5-10-28-12-14)25-26(35-13-34-25)24(33-4)19(15)21(29)22-16-7-8-17(31-2)23(32-3)20(16)27(30)36-22/h5-8,10,12,21-22H,9,11,13H2,1-4H3/t21-,22+/m1/s1.
What are the key properties of (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one has a molecular weight of 490.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 58501858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).