ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

About ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53300265) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Name	ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID	53300265
Molecular Formula	C32H39N3O5
Molecular Weight	545.68 g/mol
Exact Mass	545.29
IUPAC Name	ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILES	CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2
InChI	InChI=1S/C32H39N3O5/c1-2-40-31(39)32-16-6-5-14-27(32)35(22-24-12-7-11-23-10-3-4-13-26(23)24)30(38)25(21-32)20-28(36)33-17-9-19-34-18-8-15-29(34)37/h3-4,7,10-14,25H,2,5-6,8-9,15-22H2,1H3,(H,33,36)/t25-,32+/m1/s1
InChIKey	NMUGYGBWTULKQW-GOXGLGGOSA-N
XLogP	4.32
TPSA	96.02 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The IUPAC name of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53300265) is ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

What is the SMILES notation for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The canonical SMILES for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2.

What is the InChIKey of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The InChIKey is NMUGYGBWTULKQW-GOXGLGGOSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-2-40-31(39)32-16-6-5-14-27(32)35(22-24-12-7-11-23-10-3-4-13-26(23)24)30(38)25(21-32)20-28(36)33-17-9-19-34-18-8-15-29(34)37/h3-4,7,10-14,25H,2,5-6,8-9,15-22H2,1H3,(H,33,36)/t25-,32+/m1/s1.

What are the key properties of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53300265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).