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

C30H32N2O4S — CID 53301040

IUPACmethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-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(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCc1cccs1)C2
InChIInChI=1S/C30H32N2O4S/c1-36-29(35)30-15-6-2-3-14-26(30)32(20-22-11-7-10-21-9-4-5-13-25(21)22)28(34)23(18-30)17-27(33)31-19-24-12-8-16-37-24/h4-5,7-14,16,23H,2-3,6,15,17-20H2,1H3,(H,31,33)/t23-,30+/m1/s1
InChIKeyJFLRIXWIMAKRGI-DJUQAAIZSA-N
MW516.66 g/mol
LogP5.57
Rot. Bonds7

About methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53301040) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID53301040
Molecular FormulaC30H32N2O4S
Molecular Weight516.66 g/mol
Exact Mass516.21
IUPAC Namemethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-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(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCc1cccs1)C2
InChIInChI=1S/C30H32N2O4S/c1-36-29(35)30-15-6-2-3-14-26(30)32(20-22-11-7-10-21-9-4-5-13-25(21)22)28(34)23(18-30)17-27(33)31-19-24-12-8-16-37-24/h4-5,7-14,16,23H,2-3,6,15,17-20H2,1H3,(H,31,33)/t23-,30+/m1/s1
InChIKeyJFLRIXWIMAKRGI-DJUQAAIZSA-N
XLogP5.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53301040) is methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCc1cccs1)C2.
What is the InChIKey of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The InChIKey is JFLRIXWIMAKRGI-DJUQAAIZSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-36-29(35)30-15-6-2-3-14-26(30)32(20-22-11-7-10-21-9-4-5-13-25(21)22)28(34)23(18-30)17-27(33)31-19-24-12-8-16-37-24/h4-5,7-14,16,23H,2-3,6,15,17-20H2,1H3,(H,31,33)/t23-,30+/m1/s1.
What are the key properties of methyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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 516.66 g/mol, XLogP of 5.57, 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-(naphthalen-1-ylmethyl)-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 53301040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).