5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate

C25H31NO7 — CID 129065867

IUPAC5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate
SMILESCOC(=O)c1cn([C@H]2CCCC[C@@H]2OCc2ccccc2)c(C(=O)OC(C)C)c(OC)c1=O
InChIInChI=1S/C25H31NO7/c1-16(2)33-25(29)21-23(30-3)22(27)18(24(28)31-4)14-26(21)19-12-8-9-13-20(19)32-15-17-10-6-5-7-11-17/h5-7,10-11,14,16,19-20H,8-9,12-13,15H2,1-4H3/t19-,20-/m0/s1
InChIKeyCVLZUKLDMOSHEZ-PMACEKPBSA-N
MW457.52 g/mol
LogP3.91
Rot. Bonds8

About 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate

5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate (PubChem CID 129065867) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate
PubChem CID129065867
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate
SMILESCOC(=O)c1cn([C@H]2CCCC[C@@H]2OCc2ccccc2)c(C(=O)OC(C)C)c(OC)c1=O
InChIInChI=1S/C25H31NO7/c1-16(2)33-25(29)21-23(30-3)22(27)18(24(28)31-4)14-26(21)19-12-8-9-13-20(19)32-15-17-10-6-5-7-11-17/h5-7,10-11,14,16,19-20H,8-9,12-13,15H2,1-4H3/t19-,20-/m0/s1
InChIKeyCVLZUKLDMOSHEZ-PMACEKPBSA-N
XLogP3.91
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate
CID 121424484
5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate
CID 122598578
5-hydroxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-3-carboxylic acid
CID 58067512
(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
CID 121422043
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
2-phenylmethoxy-N-propan-2-ylcyclohexan-1-amine
CID 21034227
cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene
CID 142842449
(2S)-2-phenylmethoxy-N-propan-2-ylcyclohexan-1-amine
CID 58651111
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
methyl 1,8-dioxo-9-phenylmethoxy-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 130410671
2-[(1S,2R)-2-phenylmethoxycyclopentyl]isoindole-1,3-dione
CID 68810098
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate?
The IUPAC name of 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate (CID 129065867) is 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate is COC(=O)c1cn([C@H]2CCCC[C@@H]2OCc2ccccc2)c(C(=O)OC(C)C)c(OC)c1=O.
What is the InChIKey of 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate?
The InChIKey is CVLZUKLDMOSHEZ-PMACEKPBSA-N. The full InChI is InChI=1S/C25H31NO7/c1-16(2)33-25(29)21-23(30-3)22(27)18(24(28)31-4)14-26(21)19-12-8-9-13-20(19)32-15-17-10-6-5-7-11-17/h5-7,10-11,14,16,19-20H,8-9,12-13,15H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate?
5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate has a molecular weight of 457.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate is sourced from PubChem (CID 129065867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).