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

C34H38N2O5 — CID 53301051

IUPACmethyl (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
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2
InChIInChI=1S/C34H38N2O5/c1-40-29-16-8-6-12-25(29)18-20-35-31(37)21-27-22-34(33(39)41-2)19-9-3-4-17-30(34)36(32(27)38)23-26-14-10-13-24-11-5-7-15-28(24)26/h5-8,10-17,27H,3-4,9,18-23H2,1-2H3,(H,35,37)/t27-,34+/m1/s1
InChIKeyRMENDXYSKSWQOL-YJNPBZNESA-N
MW554.69 g/mol
LogP5.56
Rot. Bonds9

About 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

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 (PubChem CID 53301051) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID53301051
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2
InChIInChI=1S/C34H38N2O5/c1-40-29-16-8-6-12-25(29)18-20-35-31(37)21-27-22-34(33(39)41-2)19-9-3-4-17-30(34)36(32(27)38)23-26-14-10-13-24-11-5-7-15-28(24)26/h5-8,10-17,27H,3-4,9,18-23H2,1-2H3,(H,35,37)/t27-,34+/m1/s1
InChIKeyRMENDXYSKSWQOL-YJNPBZNESA-N
XLogP5.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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

methyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301055
methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301047
ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53300265
methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300074
methyl (3S,4aR)-6,6-dimethyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384032
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
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
2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid
CID 71500634
ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300294
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 (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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CCCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2.
What is the InChIKey of 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?
The InChIKey is RMENDXYSKSWQOL-YJNPBZNESA-N. The full InChI is InChI=1S/C34H38N2O5/c1-40-29-16-8-6-12-25(29)18-20-35-31(37)21-27-22-34(33(39)41-2)19-9-3-4-17-30(34)36(32(27)38)23-26-14-10-13-24-11-5-7-15-28(24)26/h5-8,10-17,27H,3-4,9,18-23H2,1-2H3,(H,35,37)/t27-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.69 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53301051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).