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

C24H29NO3 — CID 19098449

IUPAC6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)CCOC2=O
InChIInChI=1S/C24H29NO3/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/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3
InChIKeyOHFRXZAZBSZQOD-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.00
Rot. Bonds6

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

6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 19098449) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID19098449
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)CCOC2=O
InChIInChI=1S/C24H29NO3/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/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3
InChIKeyOHFRXZAZBSZQOD-UHFFFAOYSA-N
XLogP4.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.00
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]-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one (CID 19098449) is 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one is COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)CCOC2=O.
What is the InChIKey of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is OHFRXZAZBSZQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/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/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3.
What are the key properties of 6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one?
6-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-methylamino]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 379.50 g/mol, XLogP of 4.00, 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]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 19098449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).