(E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide

C27H27N3O5 — CID 39377693

IUPAC(E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
SMILESCOc1c2c(c(NC(=O)/C=C/c3cc4cccc5c4n(c3=O)CCC5)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C27H27N3O5/c1-29-12-10-19-20(14-29)24(33-2)26-25(34-15-35-26)22(19)28-21(31)9-8-18-13-17-6-3-5-16-7-4-11-30(23(16)17)27(18)32/h3,5-6,8-9,13H,4,7,10-12,14-15H2,1-2H3,(H,28,31)/b9-8+
InChIKeyHYDCXFBVEMHLNG-CMDGGOBGSA-N
MW473.53 g/mol
LogP3.32
Rot. Bonds4

About (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide

(E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide (PubChem CID 39377693) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
PubChem CID39377693
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
SMILESCOc1c2c(c(NC(=O)/C=C/c3cc4cccc5c4n(c3=O)CCC5)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C27H27N3O5/c1-29-12-10-19-20(14-29)24(33-2)26-25(34-15-35-26)22(19)28-21(31)9-8-18-13-17-6-3-5-16-7-4-11-30(23(16)17)27(18)32/h3,5-6,8-9,13H,4,7,10-12,14-15H2,1-2H3,(H,28,31)/b9-8+
InChIKeyHYDCXFBVEMHLNG-CMDGGOBGSA-N
XLogP3.32
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide (CID 39377693) is (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide is COc1c2c(c(NC(=O)/C=C/c3cc4cccc5c4n(c3=O)CCC5)c3c1OCO3)CCN(C)C2.
What is the InChIKey of (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide?
The InChIKey is HYDCXFBVEMHLNG-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-29-12-10-19-20(14-29)24(33-2)26-25(34-15-35-26)22(19)28-21(31)9-8-18-13-17-6-3-5-16-7-4-11-30(23(16)17)27(18)32/h3,5-6,8-9,13H,4,7,10-12,14-15H2,1-2H3,(H,28,31)/b9-8+.
What are the key properties of (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide?
(E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide has a molecular weight of 473.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide is sourced from PubChem (CID 39377693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).