methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C39H50N2O6 — CID 56589256

IUPACmethyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12C[C@H](CC(=O)NCCCCc3ccccc3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C
InChIInChI=1S/C39H50N2O6/c1-29-39(38(44)45-2)26-33(24-36(42)40-22-13-12-18-30-14-6-3-7-15-30)37(43)41(23-21-31-16-8-4-9-17-31)35(39)25-34(47-29)28-46-27-32-19-10-5-11-20-32/h3,5-7,10-11,14-16,19-20,25,29,33-34H,4,8-9,12-13,17-18,21-24,26-28H2,1-2H3,(H,40,42)/t29-,33+,34-,39+/m1/s1
InChIKeyZJNWTBWPLFLOTP-NKBDMPARSA-N
MW642.84 g/mol
LogP6.30
Rot. Bonds15

About methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 56589256) has the molecular formula C39H50N2O6 and a molecular weight of 642.84 g/mol. Its IUPAC name is methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
PubChem CID56589256
Molecular FormulaC39H50N2O6
Molecular Weight642.84 g/mol
Exact Mass642.37
IUPAC Namemethyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12C[C@H](CC(=O)NCCCCc3ccccc3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C
InChIInChI=1S/C39H50N2O6/c1-29-39(38(44)45-2)26-33(24-36(42)40-22-13-12-18-30-14-6-3-7-15-30)37(43)41(23-21-31-16-8-4-9-17-31)35(39)25-34(47-29)28-46-27-32-19-10-5-11-20-32/h3,5-7,10-11,14-16,19-20,25,29,33-34H,4,8-9,12-13,17-18,21-24,26-28H2,1-2H3,(H,40,42)/t29-,33+,34-,39+/m1/s1
InChIKeyZJNWTBWPLFLOTP-NKBDMPARSA-N
XLogP6.30
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate with MolForge

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Related Compounds

methyl (3R,4aR,5R,7R)-3-[2-(butylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589254
methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589234
2-[(3R,4aS,5S,7S)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
CID 71501149
methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 71500477
methyl (3R,4aS,5S,7S)-7-tert-butyl-5-methyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 71499577
2-[1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-5-(morpholine-4-carbonyl)-2-oxo-3,4-dihydropyridin-3-yl]-N-(4-phenylbutyl)acetamide
CID 46904007
methyl (3R,4aS,5S,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-cyclopropyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 71500647
2-[(3R,4aS,5S,7S)-1-benzyl-7-tert-butyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
CID 71500970
ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300068
ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 71502020
methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300092
ethyl (3R,3aS)-1-[2-(4-chlorophenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
CID 71501660

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589256) is methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is COC(=O)[C@]12C[C@H](CC(=O)NCCCCc3ccccc3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](COCc1ccccc1)O[C@@H]2C.
What is the InChIKey of methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is ZJNWTBWPLFLOTP-NKBDMPARSA-N. The full InChI is InChI=1S/C39H50N2O6/c1-29-39(38(44)45-2)26-33(24-36(42)40-22-13-12-18-30-14-6-3-7-15-30)37(43)41(23-21-31-16-8-4-9-17-31)35(39)25-34(47-29)28-46-27-32-19-10-5-11-20-32/h3,5-7,10-11,14-16,19-20,25,29,33-34H,4,8-9,12-13,17-18,21-24,26-28H2,1-2H3,(H,40,42)/t29-,33+,34-,39+/m1/s1.
What are the key properties of methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 642.84 g/mol, XLogP of 6.30, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,5R,7R)-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 56589256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).