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

C34H48N2O6 — CID 56589234

IUPACmethyl (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
SMILESCOC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C34H48N2O6/c1-23-34(32(39)41-6)22-26(20-30(37)35-18-16-25-14-10-11-15-27(25)40-5)31(38)36(19-17-24-12-8-7-9-13-24)28(34)21-29(42-23)33(2,3)4/h10-12,14-15,21,23,26,29H,7-9,13,16-20,22H2,1-6H3,(H,35,37)/t23-,26+,29-,34+/m1/s1
InChIKeyYGAZUGSMKNNKRN-PQMMARCSSA-N
MW580.77 g/mol
LogP5.36
Rot. Bonds10

About 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

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 (PubChem CID 56589234) has the molecular formula C34H48N2O6 and a molecular weight of 580.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID56589234
Molecular FormulaC34H48N2O6
Molecular Weight580.77 g/mol
Exact Mass580.35
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C34H48N2O6/c1-23-34(32(39)41-6)22-26(20-30(37)35-18-16-25-14-10-11-15-27(25)40-5)31(38)36(19-17-24-12-8-7-9-13-24)28(34)21-29(42-23)33(2,3)4/h10-12,14-15,21,23,26,29H,7-9,13,16-20,22H2,1-6H3,(H,35,37)/t23-,26+,29-,34+/m1/s1
InChIKeyYGAZUGSMKNNKRN-PQMMARCSSA-N
XLogP5.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 55.36
H-Bond Donors ≤ 51
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-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589210
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
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
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)ethylamino]acetamide
CID 108993930
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
methyl (3R,4aS,5S,7S)-7-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 71499579
methyl (3S,4aS)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301051
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
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184369
2-[2-(cyclohexen-1-yl)ethylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 108993813
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

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-[2-(2-methoxyphenyl)ethylamino]-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-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589234) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)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-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is YGAZUGSMKNNKRN-PQMMARCSSA-N. The full InChI is InChI=1S/C34H48N2O6/c1-23-34(32(39)41-6)22-26(20-30(37)35-18-16-25-14-10-11-15-27(25)40-5)31(38)36(19-17-24-12-8-7-9-13-24)28(34)21-29(42-23)33(2,3)4/h10-12,14-15,21,23,26,29H,7-9,13,16-20,22H2,1-6H3,(H,35,37)/t23-,26+,29-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 580.77 g/mol, XLogP of 5.36, 10 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)-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 is sourced from PubChem (CID 56589234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).