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

C31H42N2O5S — CID 71500647

IUPACmethyl (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
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)NCc3cccs3)C(=O)N(CCC3=CCCCC3)C1=C[C@@H](C(C)C)O[C@H]2C1CC1
InChIInChI=1S/C31H42N2O5S/c1-20(2)25-17-26-31(30(36)37-3,28(38-25)22-11-12-22)18-23(16-27(34)32-19-24-10-7-15-39-24)29(35)33(26)14-13-21-8-5-4-6-9-21/h7-8,10,15,17,20,22-23,25,28H,4-6,9,11-14,16,18-19H2,1-3H3,(H,32,34)/t23-,25-,28-,31-/m0/s1
InChIKeyIRQKRIBUOVEXLI-QQHIAEJKSA-N
MW554.75 g/mol
LogP5.37
Rot. Bonds10

About 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

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 (PubChem CID 71500647) has the molecular formula C31H42N2O5S and a molecular weight of 554.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID71500647
Molecular FormulaC31H42N2O5S
Molecular Weight554.75 g/mol
Exact Mass554.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)NCc3cccs3)C(=O)N(CCC3=CCCCC3)C1=C[C@@H](C(C)C)O[C@H]2C1CC1
InChIInChI=1S/C31H42N2O5S/c1-20(2)25-17-26-31(30(36)37-3,28(38-25)22-11-12-22)18-23(16-27(34)32-19-24-10-7-15-39-24)29(35)33(26)14-13-21-8-5-4-6-9-21/h7-8,10,15,17,20,22-23,25,28H,4-6,9,11-14,16,18-19H2,1-3H3,(H,32,34)/t23-,25-,28-,31-/m0/s1
InChIKeyIRQKRIBUOVEXLI-QQHIAEJKSA-N
XLogP5.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(3R,4aS,5S,7R)-5-cyclopropyl-4a-methoxycarbonyl-1-octyl-2-oxo-7-propan-2-yl-3,4,5,7-tetrahydropyrano[4,3-b]pyridin-3-yl]acetic acid
CID 71501481
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
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-[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
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)-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
ethyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299966
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
2-[(3R,4aS)-1-[2-(cyclohexen-1-yl)ethyl]-4a-ethoxycarbonyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid
CID 71500633
3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
CID 51359395
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111208223
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12C[C@H](CC(=O)NCc3cccs3)C(=O)N(CCC3=CCCCC3)C1=C[C@@H](C(C)C)O[C@H]2C1CC1.
What is the InChIKey of 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?
The InChIKey is IRQKRIBUOVEXLI-QQHIAEJKSA-N. The full InChI is InChI=1S/C31H42N2O5S/c1-20(2)25-17-26-31(30(36)37-3,28(38-25)22-11-12-22)18-23(16-27(34)32-19-24-10-7-15-39-24)29(35)33(26)14-13-21-8-5-4-6-9-21/h7-8,10,15,17,20,22-23,25,28H,4-6,9,11-14,16,18-19H2,1-3H3,(H,32,34)/t23-,25-,28-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 554.75 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71500647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).