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

C34H42N2O8 — CID 56589210

IUPACmethyl (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
SMILESCOC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C34H42N2O8/c1-21-34(32(39)41-6)18-24(16-30(37)35-14-13-23-9-7-8-10-25(23)40-5)31(38)36(28(34)17-29(44-21)33(2,3)4)19-22-11-12-26-27(15-22)43-20-42-26/h7-12,15,17,21,24,29H,13-14,16,18-20H2,1-6H3,(H,35,37)/t21-,24+,29-,34+/m1/s1
InChIKeyAYLMNQXMOUYLLP-FDDWNRBGSA-N
MW606.72 g/mol
LogP4.40
Rot. Bonds9

About 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

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 (PubChem CID 56589210) has the molecular formula C34H42N2O8 and a molecular weight of 606.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID56589210
Molecular FormulaC34H42N2O8
Molecular Weight606.72 g/mol
Exact Mass606.29
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C34H42N2O8/c1-21-34(32(39)41-6)18-24(16-30(37)35-14-13-23-9-7-8-10-25(23)40-5)31(38)36(28(34)17-29(44-21)33(2,3)4)19-22-11-12-26-27(15-22)43-20-42-26/h7-12,15,17,21,24,29H,13-14,16,18-20H2,1-6H3,(H,35,37)/t21-,24+,29-,34+/m1/s1
InChIKeyAYLMNQXMOUYLLP-FDDWNRBGSA-N
XLogP4.40
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589217
methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589387
methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
CID 56589389
2-[(3R,4aS,5S,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-cyclopentyl-4a-methoxycarbonyl-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
CID 71501310
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383938
methyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53383587
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383934
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383952
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300040
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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](C(C)(C)C)O[C@@H]2C.
What is the InChIKey of 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?
The InChIKey is AYLMNQXMOUYLLP-FDDWNRBGSA-N. The full InChI is InChI=1S/C34H42N2O8/c1-21-34(32(39)41-6)18-24(16-30(37)35-14-13-23-9-7-8-10-25(23)40-5)31(38)36(28(34)17-29(44-21)33(2,3)4)19-22-11-12-26-27(15-22)43-20-42-26/h7-12,15,17,21,24,29H,13-14,16,18-20H2,1-6H3,(H,35,37)/t21-,24+,29-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 606.72 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56589210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).