(3R)-6-[1-hydroxy-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

C29H34N2O7 — CID 71557353

IUPAC(3R)-6-[1-hydroxy-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(CC(O)c2ccc4c(c2)C[C@@H](C)OC4=O)C3)ccc2c1COC2=O
InChIInChI=1S/C29H34N2O7/c1-16-7-19-8-18(3-4-23(19)29(35)38-16)26(32)11-30-9-20-13-36-14-21(10-30)31(20)12-27(33)22-5-6-24-25(17(22)2)15-37-28(24)34/h3-6,8,16,20-21,26-27,32-33H,7,9-15H2,1-2H3/t16-,20?,21?,26?,27+/m1/s1
InChIKeyZCHVIAPPUOCRAU-ANKLDYODSA-N
MW522.60 g/mol
LogP1.92
Rot. Bonds6

About (3R)-6-[1-hydroxy-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-[1-hydroxy-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 71557353) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is (3R)-6-[1-hydroxy-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-[1-hydroxy-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 CID71557353
Molecular FormulaC29H34N2O7
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name(3R)-6-[1-hydroxy-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(CC(O)c2ccc4c(c2)C[C@@H](C)OC4=O)C3)ccc2c1COC2=O
InChIInChI=1S/C29H34N2O7/c1-16-7-19-8-18(3-4-23(19)29(35)38-16)26(32)11-30-9-20-13-36-14-21(10-30)31(20)12-27(33)22-5-6-24-25(17(22)2)15-37-28(24)34/h3-6,8,16,20-21,26-27,32-33H,7,9-15H2,1-2H3/t16-,20?,21?,26?,27+/m1/s1
InChIKeyZCHVIAPPUOCRAU-ANKLDYODSA-N
XLogP1.92
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[1-hydroxy-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-[1-hydroxy-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 71557353) is (3R)-6-[1-hydroxy-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-[1-hydroxy-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-[1-hydroxy-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(CC(O)c2ccc4c(c2)C[C@@H](C)OC4=O)C3)ccc2c1COC2=O.
What is the InChIKey of (3R)-6-[1-hydroxy-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 ZCHVIAPPUOCRAU-ANKLDYODSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-16-7-19-8-18(3-4-23(19)29(35)38-16)26(32)11-30-9-20-13-36-14-21(10-30)31(20)12-27(33)22-5-6-24-25(17(22)2)15-37-28(24)34/h3-6,8,16,20-21,26-27,32-33H,7,9-15H2,1-2H3/t16-,20?,21?,26?,27+/m1/s1.
What are the key properties of (3R)-6-[1-hydroxy-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-[1-hydroxy-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 522.60 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[1-hydroxy-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 71557353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).