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

C33H46N2O6 — CID 56589254

IUPACmethyl (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
SMILESCCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(CCC2=CCCCC2)C1=O
InChIInChI=1S/C33H46N2O6/c1-4-5-17-34-30(36)19-27-21-33(32(38)39-3)24(2)41-28(23-40-22-26-14-10-7-11-15-26)20-29(33)35(31(27)37)18-16-25-12-8-6-9-13-25/h7,10-12,14-15,20,24,27-28H,4-6,8-9,13,16-19,21-23H2,1-3H3,(H,34,36)/t24-,27+,28-,33+/m1/s1
InChIKeyBRPVTSIIFXPWSH-FABYRPBCSA-N
MW566.74 g/mol
LogP5.08
Rot. Bonds13

About 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

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 (PubChem CID 56589254) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID56589254
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC Namemethyl (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
SMILESCCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(CCC2=CCCCC2)C1=O
InChIInChI=1S/C33H46N2O6/c1-4-5-17-34-30(36)19-27-21-33(32(38)39-3)24(2)41-28(23-40-22-26-14-10-7-11-15-26)20-29(33)35(31(27)37)18-16-25-12-8-6-9-13-25/h7,10-12,14-15,20,24,27-28H,4-6,8-9,13,16-19,21-23H2,1-3H3,(H,34,36)/t24-,27+,28-,33+/m1/s1
InChIKeyBRPVTSIIFXPWSH-FABYRPBCSA-N
XLogP5.08
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.08
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)-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 with MolForge

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Related Compounds

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)-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,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
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
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
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-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
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
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
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,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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](COCc3ccccc3)O[C@@H]2C)N(CCC2=CCCCC2)C1=O.
What is the InChIKey of 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?
The InChIKey is BRPVTSIIFXPWSH-FABYRPBCSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-4-5-17-34-30(36)19-27-21-33(32(38)39-3)24(2)41-28(23-40-22-26-14-10-7-11-15-26)20-29(33)35(31(27)37)18-16-25-12-8-6-9-13-25/h7,10-12,14-15,20,24,27-28H,4-6,8-9,13,16-19,21-23H2,1-3H3,(H,34,36)/t24-,27+,28-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 566.74 g/mol, XLogP of 5.08, 13 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)-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 is sourced from PubChem (CID 56589254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).