methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

C36H36N2O4 — CID 53301041

IUPACmethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-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)NCc1cccc3ccccc13)C2
InChIInChI=1S/C36H36N2O4/c1-42-35(41)36-20-8-2-3-19-32(36)38(24-28-16-10-14-26-12-5-7-18-31(26)28)34(40)29(22-36)21-33(39)37-23-27-15-9-13-25-11-4-6-17-30(25)27/h4-7,9-19,29H,2-3,8,20-24H2,1H3,(H,37,39)/t29-,36+/m1/s1
InChIKeyMQWKDALCYUNBMB-ZADIWHOSSA-N
MW560.69 g/mol
LogP6.67
Rot. Bonds7

About methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53301041) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53301041
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Namemethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-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)NCc1cccc3ccccc13)C2
InChIInChI=1S/C36H36N2O4/c1-42-35(41)36-20-8-2-3-19-32(36)38(24-28-16-10-14-26-12-5-7-18-31(26)28)34(40)29(22-36)21-33(39)37-23-27-15-9-13-25-11-4-6-17-30(25)27/h4-7,9-19,29H,2-3,8,20-24H2,1H3,(H,37,39)/t29-,36+/m1/s1
InChIKeyMQWKDALCYUNBMB-ZADIWHOSSA-N
XLogP6.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate with MolForge

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Related Compounds

Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 10508016
methyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300082
methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300085
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53383838
methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384038
methyl (3S,4aR)-3-[2-(butylamino)-2-oxoethyl]-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53384041
ethyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299990
ethyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299992
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299997
ethyl (3S,4aS)-1-benzyl-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300017
ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300018
ethyl (3S,4aS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300020

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53301041) is methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-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)NCc1cccc3ccccc13)C2.
What is the InChIKey of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The InChIKey is MQWKDALCYUNBMB-ZADIWHOSSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-42-35(41)36-20-8-2-3-19-32(36)38(24-28-16-10-14-26-12-5-7-18-31(26)28)34(40)29(22-36)21-33(39)37-23-27-15-9-13-25-11-4-6-17-30(25)27/h4-7,9-19,29H,2-3,8,20-24H2,1H3,(H,37,39)/t29-,36+/m1/s1.
What are the key properties of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53301041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).