(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate

C22H21NO6 — CID 629720

IUPAC(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
SMILESCOc1c(OC(C)=O)ccc2c1C(=O)C1(C2)c2cc3c(cc2CCN1C)OCO3
InChIInChI=1S/C22H21NO6/c1-12(24)29-16-5-4-14-10-22(21(25)19(14)20(16)26-3)15-9-18-17(27-11-28-18)8-13(15)6-7-23(22)2/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyPWUBPCSTWOZLHN-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.47
Rot. Bonds2

About (4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate

(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate (PubChem CID 629720) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate.

Molecular Properties

Compound Name(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
PubChem CID629720
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
SMILESCOc1c(OC(C)=O)ccc2c1C(=O)C1(C2)c2cc3c(cc2CCN1C)OCO3
InChIInChI=1S/C22H21NO6/c1-12(24)29-16-5-4-14-10-22(21(25)19(14)20(16)26-3)15-9-18-17(27-11-28-18)8-13(15)6-7-23(22)2/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyPWUBPCSTWOZLHN-UHFFFAOYSA-N
XLogP2.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate
CID 633373
(1S)-6-hydroxy-7-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
CID 23257568
1-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-14,21-dione
CID 15089360
3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one
CID 605278
5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one
CID 503963
2,3-dihydroxy-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one
CID 14355598
(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one
CID 44584410
(7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate
CID 23263966
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
CID 25210836
21-hydroxy-16,17-dimethoxy-21-methyl-5,7-dioxa-13-azahexacyclo[12.7.3.01,13.02,10.04,8.015,20]tetracosa-2,4(8),9,15(20),16,18-hexaen-23-one
CID 102238610
(5R,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 10948569

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate?
The IUPAC name of (4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate (CID 629720) is (4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate.
What is the SMILES notation for (4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate?
The canonical SMILES for (4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate is COc1c(OC(C)=O)ccc2c1C(=O)C1(C2)c2cc3c(cc2CCN1C)OCO3.
What is the InChIKey of (4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate?
The InChIKey is PWUBPCSTWOZLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-12(24)29-16-5-4-14-10-22(21(25)19(14)20(16)26-3)15-9-18-17(27-11-28-18)8-13(15)6-7-23(22)2/h4-5,8-9H,6-7,10-11H2,1-3H3.
What are the key properties of (4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate?
(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate has a molecular weight of 395.41 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate is sourced from PubChem (CID 629720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).