(3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one

C29H34N2O6 — CID 71557350

IUPAC(3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c([C@@H](O)CN2C3COCC2CN(CCc2ccc4c(c2)C[C@@H](C)OC4=O)C3)ccc2c1COC2=O
InChIInChI=1S/C29H34N2O6/c1-17-9-20-10-19(3-4-24(20)29(34)37-17)7-8-30-11-21-14-35-15-22(12-30)31(21)13-27(32)23-5-6-25-26(18(23)2)16-36-28(25)33/h3-6,10,17,21-22,27,32H,7-9,11-16H2,1-2H3/t17-,21?,22?,27+/m1/s1
InChIKeyWXEKZMPYIPMAEJ-RYDYNDLXSA-N
MW506.60 g/mol
LogP2.43
Rot. Bonds6

About (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one

(3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 71557350) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID71557350
Molecular FormulaC29H34N2O6
Molecular Weight506.60 g/mol
Exact Mass506.24
IUPAC Name(3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c([C@@H](O)CN2C3COCC2CN(CCc2ccc4c(c2)C[C@@H](C)OC4=O)C3)ccc2c1COC2=O
InChIInChI=1S/C29H34N2O6/c1-17-9-20-10-19(3-4-24(20)29(34)37-17)7-8-30-11-21-14-35-15-22(12-30)31(21)13-27(32)23-5-6-25-26(18(23)2)16-36-28(25)33/h3-6,10,17,21-22,27,32H,7-9,11-16H2,1-2H3/t17-,21?,22?,27+/m1/s1
InChIKeyWXEKZMPYIPMAEJ-RYDYNDLXSA-N
XLogP2.43
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (CID 71557350) is (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is Cc1c([C@@H](O)CN2C3COCC2CN(CCc2ccc4c(c2)C[C@@H](C)OC4=O)C3)ccc2c1COC2=O.
What is the InChIKey of (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is WXEKZMPYIPMAEJ-RYDYNDLXSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-17-9-20-10-19(3-4-24(20)29(34)37-17)7-8-30-11-21-14-35-15-22(12-30)31(21)13-27(32)23-5-6-25-26(18(23)2)16-36-28(25)33/h3-6,10,17,21-22,27,32H,7-9,11-16H2,1-2H3/t17-,21?,22?,27+/m1/s1.
What are the key properties of (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
(3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 506.60 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[2-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 71557350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).