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

C25H34N2O4 — CID 53300085

IUPACmethyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H34N2O4/c1-3-4-15-26-22(28)16-20-17-25(24(30)31-2)14-10-6-9-13-21(25)27(23(20)29)18-19-11-7-5-8-12-19/h5,7-8,11-13,20H,3-4,6,9-10,14-18H2,1-2H3,(H,26,28)/t20-,25+/m1/s1
InChIKeyLLUUYAXGVYQXSW-NLFFAJNJSA-N
MW426.56 g/mol
LogP3.96
Rot. Bonds8

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

methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53300085) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53300085
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namemethyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H34N2O4/c1-3-4-15-26-22(28)16-20-17-25(24(30)31-2)14-10-6-9-13-21(25)27(23(20)29)18-19-11-7-5-8-12-19/h5,7-8,11-13,20H,3-4,6,9-10,14-18H2,1-2H3,(H,26,28)/t20-,25+/m1/s1
InChIKeyLLUUYAXGVYQXSW-NLFFAJNJSA-N
XLogP3.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300077
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
ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53300245
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,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300194
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-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299998
ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300008
ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300012

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The IUPAC name of 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) is methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-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-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The InChIKey is LLUUYAXGVYQXSW-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-3-4-15-26-22(28)16-20-17-25(24(30)31-2)14-10-6-9-13-21(25)27(23(20)29)18-19-11-7-5-8-12-19/h5,7-8,11-13,20H,3-4,6,9-10,14-18H2,1-2H3,(H,26,28)/t20-,25+/m1/s1.
What are the key properties of methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aS)-1-benzyl-3-[2-(butylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).