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

C26H30N2O4S — CID 53300077

IUPACmethyl (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
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccs1)C2
InChIInChI=1S/C26H30N2O4S/c1-32-25(31)26-13-7-3-6-12-22(26)28(18-19-9-4-2-5-10-19)24(30)20(16-26)15-23(29)27-17-21-11-8-14-33-21/h2,4-5,8-12,14,20H,3,6-7,13,15-18H2,1H3,(H,27,29)/t20-,26+/m1/s1
InChIKeyFNMPOTCSKAHAQY-IBVKSMDESA-N
MW466.60 g/mol
LogP4.42
Rot. Bonds7

About 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

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 (PubChem CID 53300077) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID53300077
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccs1)C2
InChIInChI=1S/C26H30N2O4S/c1-32-25(31)26-13-7-3-6-12-22(26)28(18-19-9-4-2-5-10-19)24(30)20(16-26)15-23(29)27-17-21-11-8-14-33-21/h2,4-5,8-12,14,20H,3,6-7,13,15-18H2,1H3,(H,27,29)/t20-,26+/m1/s1
InChIKeyFNMPOTCSKAHAQY-IBVKSMDESA-N
XLogP4.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccs1)C2.
What is the InChIKey of 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?
The InChIKey is FNMPOTCSKAHAQY-IBVKSMDESA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-32-25(31)26-13-7-3-6-12-22(26)28(18-19-9-4-2-5-10-19)24(30)20(16-26)15-23(29)27-17-21-11-8-14-33-21/h2,4-5,8-12,14,20H,3,6-7,13,15-18H2,1H3,(H,27,29)/t20-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 466.60 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53300077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).