5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one

C28H32N2O7 — CID 71557183

IUPAC5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CC3COCC(C2)N3C[C@H](O)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O7/c1-15-19(3-5-21-23(15)13-36-27(21)33)25(31)9-29-7-17-11-35-12-18(8-29)30(17)10-26(32)20-4-6-22-24(16(20)2)14-37-28(22)34/h3-6,17-18,25-26,31-32H,7-14H2,1-2H3/t17?,18?,25-,26-/m0/s1
InChIKeyMCTVPNIURPNZKJ-NLRAZLJFSA-N
MW508.57 g/mol
LogP1.80
Rot. Bonds6

About 5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557183) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is 5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71557183
Molecular FormulaC28H32N2O7
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Name5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CC3COCC(C2)N3C[C@H](O)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O7/c1-15-19(3-5-21-23(15)13-36-27(21)33)25(31)9-29-7-17-11-35-12-18(8-29)30(17)10-26(32)20-4-6-22-24(16(20)2)14-37-28(22)34/h3-6,17-18,25-26,31-32H,7-14H2,1-2H3/t17?,18?,25-,26-/m0/s1
InChIKeyMCTVPNIURPNZKJ-NLRAZLJFSA-N
XLogP1.80
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one (CID 71557183) is 5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CC3COCC(C2)N3C[C@H](O)c2ccc3c(c2C)COC3=O)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is MCTVPNIURPNZKJ-NLRAZLJFSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-15-19(3-5-21-23(15)13-36-27(21)33)25(31)9-29-7-17-11-35-12-18(8-29)30(17)10-26(32)20-4-6-22-24(16(20)2)14-37-28(22)34/h3-6,17-18,25-26,31-32H,7-14H2,1-2H3/t17?,18?,25-,26-/m0/s1.
What are the key properties of 5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 508.57 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-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]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).