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

C33H49N3O6 — CID 56589240

IUPACmethyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C33H49N3O6/c1-22-33(31(40)41-5)21-25(19-28(37)34-15-17-35(18-16-34)29(38)24-11-12-24)30(39)36(14-13-23-9-7-6-8-10-23)26(33)20-27(42-22)32(2,3)4/h9,20,22,24-25,27H,6-8,10-19,21H2,1-5H3/t22-,25+,27-,33+/m1/s1
InChIKeyOUUWFRXCGOHKKF-DIKAWSQMSA-N
MW583.77 g/mol
LogP4.07
Rot. Bonds7

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

methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 56589240) has the molecular formula C33H49N3O6 and a molecular weight of 583.77 g/mol. Its IUPAC name is methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
PubChem CID56589240
Molecular FormulaC33H49N3O6
Molecular Weight583.77 g/mol
Exact Mass583.36
IUPAC Namemethyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C33H49N3O6/c1-22-33(31(40)41-5)21-25(19-28(37)34-15-17-35(18-16-34)29(38)24-11-12-24)30(39)36(14-13-23-9-7-6-8-10-23)26(33)20-27(42-22)32(2,3)4/h9,20,22,24-25,27H,6-8,10-19,21H2,1-5H3/t22-,25+,27-,33+/m1/s1
InChIKeyOUUWFRXCGOHKKF-DIKAWSQMSA-N
XLogP4.07
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.77
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-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-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-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-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589240) is methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-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-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-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-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)C4CC4)CC3)C(=O)N(CCC3=CCCCC3)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-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is OUUWFRXCGOHKKF-DIKAWSQMSA-N. The full InChI is InChI=1S/C33H49N3O6/c1-22-33(31(40)41-5)21-25(19-28(37)34-15-17-35(18-16-34)29(38)24-11-12-24)30(39)36(14-13-23-9-7-6-8-10-23)26(33)20-27(42-22)32(2,3)4/h9,20,22,24-25,27H,6-8,10-19,21H2,1-5H3/t22-,25+,27-,33+/m1/s1.
What are the key properties of methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 583.77 g/mol, XLogP of 4.07, 7 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-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 56589240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).