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

C28H38N2O4 — CID 53300074

IUPACmethyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2
InChIInChI=1S/C28H38N2O4/c1-34-27(33)28-16-10-4-9-15-24(28)30(20-22-13-7-3-8-14-22)26(32)23(18-28)17-25(31)29-19-21-11-5-2-6-12-21/h3,7-8,13-15,21,23H,2,4-6,9-12,16-20H2,1H3,(H,29,31)/t23-,28+/m1/s1
InChIKeyCJDDSUWOXVNPFB-LXFBAYGMSA-N
MW466.62 g/mol
LogP4.74
Rot. Bonds7

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

methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53300074) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53300074
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Namemethyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2
InChIInChI=1S/C28H38N2O4/c1-34-27(33)28-16-10-4-9-15-24(28)30(20-22-13-7-3-8-14-22)26(32)23(18-28)17-25(31)29-19-21-11-5-2-6-12-21/h3,7-8,13-15,21,23H,2,4-6,9-12,16-20H2,1H3,(H,29,31)/t23-,28+/m1/s1
InChIKeyCJDDSUWOXVNPFB-LXFBAYGMSA-N
XLogP4.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-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)-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
methyl (3S,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301108
ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300022
methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6,6-dimethyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383934
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53300239
methyl (3S,4aS)-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53301118
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300040
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299956
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299957
ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53299946
ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 71502020

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53300074) is methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2.
What is the InChIKey of methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The InChIKey is CJDDSUWOXVNPFB-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-34-27(33)28-16-10-4-9-15-24(28)30(20-22-13-7-3-8-14-22)26(32)23(18-28)17-25(31)29-19-21-11-5-2-6-12-21/h3,7-8,13-15,21,23H,2,4-6,9-12,16-20H2,1H3,(H,29,31)/t23-,28+/m1/s1.
What are the key properties of methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
methyl (3S,4aS)-1-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 466.62 g/mol, XLogP of 4.74, 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-benzyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).