2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide

C39H37ClN2O10 — CID 146048813

IUPAC2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)NCc3c4c(c(OC)c5c3OCO5)CN(C)CC4)C[C@H]1C)C2=O
InChIInChI=1S/C39H37ClN2O10/c1-19-13-26-29(37(44)39(19)38(45)30-25(46-3)15-27(47-4)31(40)35(30)52-39)22(32(51-26)20-9-7-6-8-10-20)14-28(43)41-16-23-21-11-12-42(2)17-24(21)33(48-5)36-34(23)49-18-50-36/h6-10,15,19H,11-14,16-18H2,1-5H3,(H,41,43)/t19-,39+/m1/s1
InChIKeyUMPVMMIMMBYEHN-BYSXZPGUSA-N
MW729.18 g/mol
LogP5.59
Rot. Bonds8

About 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide

2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide (PubChem CID 146048813) has the molecular formula C39H37ClN2O10 and a molecular weight of 729.18 g/mol. Its IUPAC name is 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide
PubChem CID146048813
Molecular FormulaC39H37ClN2O10
Molecular Weight729.18 g/mol
Exact Mass728.21
IUPAC Name2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)NCc3c4c(c(OC)c5c3OCO5)CN(C)CC4)C[C@H]1C)C2=O
InChIInChI=1S/C39H37ClN2O10/c1-19-13-26-29(37(44)39(19)38(45)30-25(46-3)15-27(47-4)31(40)35(30)52-39)22(32(51-26)20-9-7-6-8-10-20)14-28(43)41-16-23-21-11-12-42(2)17-24(21)33(48-5)36-34(23)49-18-50-36/h6-10,15,19H,11-14,16-18H2,1-5H3,(H,41,43)/t19-,39+/m1/s1
InChIKeyUMPVMMIMMBYEHN-BYSXZPGUSA-N
XLogP5.59
TPSA135.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.18
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide?
The IUPAC name of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide (CID 146048813) is 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide?
The canonical SMILES for 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)NCc3c4c(c(OC)c5c3OCO5)CN(C)CC4)C[C@H]1C)C2=O.
What is the InChIKey of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide?
The InChIKey is UMPVMMIMMBYEHN-BYSXZPGUSA-N. The full InChI is InChI=1S/C39H37ClN2O10/c1-19-13-26-29(37(44)39(19)38(45)30-25(46-3)15-27(47-4)31(40)35(30)52-39)22(32(51-26)20-9-7-6-8-10-20)14-28(43)41-16-23-21-11-12-42(2)17-24(21)33(48-5)36-34(23)49-18-50-36/h6-10,15,19H,11-14,16-18H2,1-5H3,(H,41,43)/t19-,39+/m1/s1.
What are the key properties of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide?
2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide has a molecular weight of 729.18 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide is sourced from PubChem (CID 146048813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).