methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate

C31H33N2O5Os-3 — CID 177361176

IUPACmethoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate
SMILESCOc1[c-]cccc1.[CH2-]C(=O)C1C([CH2-])NC(C)=C(C(=O)OC2CCOCC2)[C@H]1c1cccc2ncccc12.[Os]
InChIInChI=1S/C24H26N2O4.C7H7O.Os/c1-14-21(16(3)27)23(19-6-4-8-20-18(19)7-5-11-25-20)22(15(2)26-14)24(28)30-17-9-12-29-13-10-17;1-8-7-5-3-2-4-6-7;/h4-8,11,14,17,21,23,26H,1,3,9-10,12-13H2,2H3;2-5H,1H3;/q-2;-1;/t14?,21?,23-;;/m0../s1
InChIKeyRQDPVNBAEOGVED-IXCMQHOXSA-N
MW703.84 g/mol
LogP4.63
Rot. Bonds5

About methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate

methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate (PubChem CID 177361176) has the molecular formula C31H33N2O5Os-3 and a molecular weight of 703.84 g/mol. Its IUPAC name is methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate
PubChem CID177361176
Molecular FormulaC31H33N2O5Os-3
Molecular Weight703.84 g/mol
Exact Mass705.20
IUPAC Namemethoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate
SMILESCOc1[c-]cccc1.[CH2-]C(=O)C1C([CH2-])NC(C)=C(C(=O)OC2CCOCC2)[C@H]1c1cccc2ncccc12.[Os]
InChIInChI=1S/C24H26N2O4.C7H7O.Os/c1-14-21(16(3)27)23(19-6-4-8-20-18(19)7-5-11-25-20)22(15(2)26-14)24(28)30-17-9-12-29-13-10-17;1-8-7-5-3-2-4-6-7;/h4-8,11,14,17,21,23,26H,1,3,9-10,12-13H2,2H3;2-5H,1H3;/q-2;-1;/t14?,21?,23-;;/m0../s1
InChIKeyRQDPVNBAEOGVED-IXCMQHOXSA-N
XLogP4.63
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.84
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate?
The IUPAC name of methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate (CID 177361176) is methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate is COc1[c-]cccc1.[CH2-]C(=O)C1C([CH2-])NC(C)=C(C(=O)OC2CCOCC2)[C@H]1c1cccc2ncccc12.[Os].
What is the InChIKey of methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate?
The InChIKey is RQDPVNBAEOGVED-IXCMQHOXSA-N. The full InChI is InChI=1S/C24H26N2O4.C7H7O.Os/c1-14-21(16(3)27)23(19-6-4-8-20-18(19)7-5-11-25-20)22(15(2)26-14)24(28)30-17-9-12-29-13-10-17;1-8-7-5-3-2-4-6-7;/h4-8,11,14,17,21,23,26H,1,3,9-10,12-13H2,2H3;2-5H,1H3;/q-2;-1;/t14?,21?,23-;;/m0../s1.
What are the key properties of methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate?
methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate has a molecular weight of 703.84 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 177361176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).