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

C32H40N2O4 — CID 53300251

IUPACethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2
InChIInChI=1S/C32H40N2O4/c1-2-38-31(37)32-18-9-8-17-28(32)34(22-25-15-10-14-24-13-6-7-16-27(24)25)30(36)26(20-32)19-29(35)33-21-23-11-4-3-5-12-23/h6-7,10,13-17,23,26H,2-5,8-9,11-12,18-22H2,1H3,(H,33,35)/t26-,32+/m1/s1
InChIKeyAJRRTZLWAUXBRL-DICHSLLOSA-N
MW516.68 g/mol
LogP5.89
Rot. Bonds8

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

ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53300251) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53300251
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Nameethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2
InChIInChI=1S/C32H40N2O4/c1-2-38-31(37)32-18-9-8-17-28(32)34(22-25-15-10-14-24-13-6-7-16-27(24)25)30(36)26(20-32)19-29(35)33-21-23-11-4-3-5-12-23/h6-7,10,13-17,23,26H,2-5,8-9,11-12,18-22H2,1H3,(H,33,35)/t26-,32+/m1/s1
InChIKeyAJRRTZLWAUXBRL-DICHSLLOSA-N
XLogP5.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53300251) is ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2.
What is the InChIKey of ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is AJRRTZLWAUXBRL-DICHSLLOSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-2-38-31(37)32-18-9-8-17-28(32)34(22-25-15-10-14-24-13-6-7-16-27(24)25)30(36)26(20-32)19-29(35)33-21-23-11-4-3-5-12-23/h6-7,10,13-17,23,26H,2-5,8-9,11-12,18-22H2,1H3,(H,33,35)/t26-,32+/m1/s1.
What are the key properties of ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 516.68 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53300251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).