N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide

C30H34N4O4S2 — CID 90110777

IUPACN-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide
SMILESCCN(Cc1ccc(SSc2ccc(CN(CC)C(=O)COC)c3cccnc23)c2ncccc12)C(=O)COC
InChIInChI=1S/C30H34N4O4S2/c1-5-33(27(35)19-37-3)17-21-11-13-25(29-23(21)9-7-15-31-29)39-40-26-14-12-22(24-10-8-16-32-30(24)26)18-34(6-2)28(36)20-38-4/h7-16H,5-6,17-20H2,1-4H3
InChIKeyYFCWBCUBJJNUSJ-UHFFFAOYSA-N
MW578.76 g/mol
LogP5.57
Rot. Bonds13

About N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide

N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide (PubChem CID 90110777) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide
PubChem CID90110777
Molecular FormulaC30H34N4O4S2
Molecular Weight578.76 g/mol
Exact Mass578.20
IUPAC NameN-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide
SMILESCCN(Cc1ccc(SSc2ccc(CN(CC)C(=O)COC)c3cccnc23)c2ncccc12)C(=O)COC
InChIInChI=1S/C30H34N4O4S2/c1-5-33(27(35)19-37-3)17-21-11-13-25(29-23(21)9-7-15-31-29)39-40-26-14-12-22(24-10-8-16-32-30(24)26)18-34(6-2)28(36)20-38-4/h7-16H,5-6,17-20H2,1-4H3
InChIKeyYFCWBCUBJJNUSJ-UHFFFAOYSA-N
XLogP5.57
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide (CID 90110777) is N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide is CCN(Cc1ccc(SSc2ccc(CN(CC)C(=O)COC)c3cccnc23)c2ncccc12)C(=O)COC.
What is the InChIKey of N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide?
The InChIKey is YFCWBCUBJJNUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c1-5-33(27(35)19-37-3)17-21-11-13-25(29-23(21)9-7-15-31-29)39-40-26-14-12-22(24-10-8-16-32-30(24)26)18-34(6-2)28(36)20-38-4/h7-16H,5-6,17-20H2,1-4H3.
What are the key properties of N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide?
N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide has a molecular weight of 578.76 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[8-[[5-[[ethyl-(2-methoxyacetyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 90110777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).