7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one

C22H25NO7 — CID 134132865

IUPAC7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(-c2ccc3c(c2)C(=O)NCC3)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H25NO7/c1-11-8-13(14-3-2-12-6-7-23-21(28)15(12)9-14)4-5-16(11)29-22-20(27)19(26)18(25)17(10-24)30-22/h2-5,8-9,17-20,22,24-27H,6-7,10H2,1H3,(H,23,28)/t17-,18-,19+,20+,22+/m1/s1
InChIKeyGPRAPUBBCQSVDE-KOVVAJLHSA-N
MW415.44 g/mol
LogP0.13
Rot. Bonds4

About 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 134132865) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID134132865
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(-c2ccc3c(c2)C(=O)NCC3)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H25NO7/c1-11-8-13(14-3-2-12-6-7-23-21(28)15(12)9-14)4-5-16(11)29-22-20(27)19(26)18(25)17(10-24)30-22/h2-5,8-9,17-20,22,24-27H,6-7,10H2,1H3,(H,23,28)/t17-,18-,19+,20+,22+/m1/s1
InChIKeyGPRAPUBBCQSVDE-KOVVAJLHSA-N
XLogP0.13
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 134132865) is 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one is Cc1cc(-c2ccc3c(c2)C(=O)NCC3)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is GPRAPUBBCQSVDE-KOVVAJLHSA-N. The full InChI is InChI=1S/C22H25NO7/c1-11-8-13(14-3-2-12-6-7-23-21(28)15(12)9-14)4-5-16(11)29-22-20(27)19(26)18(25)17(10-24)30-22/h2-5,8-9,17-20,22,24-27H,6-7,10H2,1H3,(H,23,28)/t17-,18-,19+,20+,22+/m1/s1.
What are the key properties of 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 415.44 g/mol, XLogP of 0.13, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 134132865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).