2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C26H25BN2O7 — CID 70938361

IUPAC2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCOc1cccc(Oc2cccc3c2CC[C@H]3Oc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)n1
InChIInChI=1S/C26H25BN2O7/c1-29-15-25(30)35-27(36-26(31)16-29)17-9-11-18(12-10-17)33-22-14-13-20-19(22)5-3-6-21(20)34-24-8-4-7-23(28-24)32-2/h3-12,22H,13-16H2,1-2H3/t22-/m1/s1
InChIKeyMZNVRYWKGUKWAL-JOCHJYFZSA-N
MW488.31 g/mol
LogP2.68
Rot. Bonds6

About 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 70938361) has the molecular formula C26H25BN2O7 and a molecular weight of 488.31 g/mol. Its IUPAC name is 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID70938361
Molecular FormulaC26H25BN2O7
Molecular Weight488.31 g/mol
Exact Mass488.18
IUPAC Name2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCOc1cccc(Oc2cccc3c2CC[C@H]3Oc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)n1
InChIInChI=1S/C26H25BN2O7/c1-29-15-25(30)35-27(36-26(31)16-29)17-9-11-18(12-10-17)33-22-14-13-20-19(22)5-3-6-21(20)34-24-8-4-7-23(28-24)32-2/h3-12,22H,13-16H2,1-2H3/t22-/m1/s1
InChIKeyMZNVRYWKGUKWAL-JOCHJYFZSA-N
XLogP2.68
TPSA96.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 70938361) is 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is COc1cccc(Oc2cccc3c2CC[C@H]3Oc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)n1.
What is the InChIKey of 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is MZNVRYWKGUKWAL-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25BN2O7/c1-29-15-25(30)35-27(36-26(31)16-29)17-9-11-18(12-10-17)33-22-14-13-20-19(22)5-3-6-21(20)34-24-8-4-7-23(28-24)32-2/h3-12,22H,13-16H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 488.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 70938361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).