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

C29H29NO7 — CID 71506266

IUPAC1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone
SMILESCOc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C29H29NO7/c1-32-21-10-9-19-20(26(21)33-2)15-35-27(19)25-24-18(14-22-28(29(24)34-3)37-16-36-22)11-12-30(25)23(31)13-17-7-5-4-6-8-17/h4-10,14,25,27H,11-13,15-16H2,1-3H3/t25-,27+/m1/s1
InChIKeyLFURISQKJWWSIB-VPUSJEBWSA-N
MW503.55 g/mol
LogP4.38
Rot. Bonds6

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

1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone (PubChem CID 71506266) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone
PubChem CID71506266
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone
SMILESCOc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C29H29NO7/c1-32-21-10-9-19-20(26(21)33-2)15-35-27(19)25-24-18(14-22-28(29(24)34-3)37-16-36-22)11-12-30(25)23(31)13-17-7-5-4-6-8-17/h4-10,14,25,27H,11-13,15-16H2,1-3H3/t25-,27+/m1/s1
InChIKeyLFURISQKJWWSIB-VPUSJEBWSA-N
XLogP4.38
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone?
The IUPAC name of 1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone (CID 71506266) is 1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone?
The canonical SMILES for 1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone is COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone?
The InChIKey is LFURISQKJWWSIB-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H29NO7/c1-32-21-10-9-19-20(26(21)33-2)15-35-27(19)25-24-18(14-22-28(29(24)34-3)37-16-36-22)11-12-30(25)23(31)13-17-7-5-4-6-8-17/h4-10,14,25,27H,11-13,15-16H2,1-3H3/t25-,27+/m1/s1.
What are the key properties of 1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone?
1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone has a molecular weight of 503.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone is sourced from PubChem (CID 71506266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).