methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C33H53N3O6 — CID 56589311

IUPACmethyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C33H53N3O6/c1-7-8-9-10-11-12-15-36-26-21-27(32(3,4)5)42-23(2)33(26,31(40)41-6)22-25(30(36)39)20-28(37)34-16-18-35(19-17-34)29(38)24-13-14-24/h21,23-25,27H,7-20,22H2,1-6H3/t23-,25+,27-,33+/m1/s1
InChIKeySAEMVNXYFRZFOB-UPUDXDIPSA-N
MW587.80 g/mol
LogP4.54
Rot. Bonds11

About methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 56589311) has the molecular formula C33H53N3O6 and a molecular weight of 587.80 g/mol. Its IUPAC name is methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
PubChem CID56589311
Molecular FormulaC33H53N3O6
Molecular Weight587.80 g/mol
Exact Mass587.39
IUPAC Namemethyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C33H53N3O6/c1-7-8-9-10-11-12-15-36-26-21-27(32(3,4)5)42-23(2)33(26,31(40)41-6)22-25(30(36)39)20-28(37)34-16-18-35(19-17-34)29(38)24-13-14-24/h21,23-25,27H,7-20,22H2,1-6H3/t23-,25+,27-,33+/m1/s1
InChIKeySAEMVNXYFRZFOB-UPUDXDIPSA-N
XLogP4.54
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.80
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589311) is methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is CCCCCCCCN1C(=O)[C@@H](CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C.
What is the InChIKey of methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is SAEMVNXYFRZFOB-UPUDXDIPSA-N. The full InChI is InChI=1S/C33H53N3O6/c1-7-8-9-10-11-12-15-36-26-21-27(32(3,4)5)42-23(2)33(26,31(40)41-6)22-25(30(36)39)20-28(37)34-16-18-35(19-17-34)29(38)24-13-14-24/h21,23-25,27H,7-20,22H2,1-6H3/t23-,25+,27-,33+/m1/s1.
What are the key properties of methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 587.80 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,5R,7R)-7-tert-butyl-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-octyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 56589311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).