ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate

C34H41N3O5 — CID 139845748

IUPACethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccc(OCCNC(=O)c2nc3ccccc3cc2C)cc1
InChIInChI=1S/C34H41N3O5/c1-3-41-34(40)28(20-31(38)37-21-26-9-4-5-10-27(26)22-37)19-24-12-14-29(15-13-24)42-17-16-35-33(39)32-23(2)18-25-8-6-7-11-30(25)36-32/h6-8,11-15,18,26-28H,3-5,9-10,16-17,19-22H2,1-2H3,(H,35,39)
InChIKeyGYTYMGOJTCWSKJ-UHFFFAOYSA-N
MW571.72 g/mol
LogP5.11
Rot. Bonds11

About ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate

ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate (PubChem CID 139845748) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate
PubChem CID139845748
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Nameethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccc(OCCNC(=O)c2nc3ccccc3cc2C)cc1
InChIInChI=1S/C34H41N3O5/c1-3-41-34(40)28(20-31(38)37-21-26-9-4-5-10-27(26)22-37)19-24-12-14-29(15-13-24)42-17-16-35-33(39)32-23(2)18-25-8-6-7-11-30(25)36-32/h6-8,11-15,18,26-28H,3-5,9-10,16-17,19-22H2,1-2H3,(H,35,39)
InChIKeyGYTYMGOJTCWSKJ-UHFFFAOYSA-N
XLogP5.11
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate (CID 139845748) is ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate is CCOC(=O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccc(OCCNC(=O)c2nc3ccccc3cc2C)cc1.
What is the InChIKey of ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate?
The InChIKey is GYTYMGOJTCWSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-3-41-34(40)28(20-31(38)37-21-26-9-4-5-10-27(26)22-37)19-24-12-14-29(15-13-24)42-17-16-35-33(39)32-23(2)18-25-8-6-7-11-30(25)36-32/h6-8,11-15,18,26-28H,3-5,9-10,16-17,19-22H2,1-2H3,(H,35,39).
What are the key properties of ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate?
ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate has a molecular weight of 571.72 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[[4-[2-[(3-methylquinoline-2-carbonyl)amino]ethoxy]phenyl]methyl]-4-oxobutanoate is sourced from PubChem (CID 139845748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).