6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one

C24H27NO3 — CID 19098423

IUPAC6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(=O)occc2c1
InChIInChI=1S/C24H27NO3/c1-25(13-11-17-9-10-21-18(15-17)12-14-28-24(21)26)16-19-5-3-7-22-20(19)6-4-8-23(22)27-2/h4,6,8-10,12,14-15,19H,3,5,7,11,13,16H2,1-2H3
InChIKeyCWPBBZWFMPOAHU-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.40
Rot. Bonds6

About 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one

6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one (PubChem CID 19098423) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one.

Molecular Properties

Compound Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one
PubChem CID19098423
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(=O)occc2c1
InChIInChI=1S/C24H27NO3/c1-25(13-11-17-9-10-21-18(15-17)12-14-28-24(21)26)16-19-5-3-7-22-20(19)6-4-8-23(22)27-2/h4,6,8-10,12,14-15,19H,3,5,7,11,13,16H2,1-2H3
InChIKeyCWPBBZWFMPOAHU-UHFFFAOYSA-N
XLogP4.40
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one?
The IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one (CID 19098423) is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one.
What is the SMILES notation for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one?
The canonical SMILES for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one is COc1cccc2c1CCCC2CN(C)CCc1ccc2c(=O)occc2c1.
What is the InChIKey of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one?
The InChIKey is CWPBBZWFMPOAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-25(13-11-17-9-10-21-18(15-17)12-14-28-24(21)26)16-19-5-3-7-22-20(19)6-4-8-23(22)27-2/h4,6,8-10,12,14-15,19H,3,5,7,11,13,16H2,1-2H3.
What are the key properties of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one?
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one has a molecular weight of 377.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]isochromen-1-one is sourced from PubChem (CID 19098423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).