methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate

C36H36N6O5 — CID 54673565

IUPACmethyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc(C(N)(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C36H36N6O5/c1-47-31(44)17-5-3-2-4-16-30(43)40-27-20-18-26(19-21-27)36(37,34(45)41-28-14-6-10-24-12-8-22-38-32(24)28)35(46)42-29-15-7-11-25-13-9-23-39-33(25)29/h6-15,18-23H,2-5,16-17,37H2,1H3,(H,40,43)(H,41,45)(H,42,46)
InChIKeyIBGZZLANTJDBGA-UHFFFAOYSA-N
MW632.72 g/mol
LogP5.67
Rot. Bonds13

About methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate

methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate (PubChem CID 54673565) has the molecular formula C36H36N6O5 and a molecular weight of 632.72 g/mol. Its IUPAC name is methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate
PubChem CID54673565
Molecular FormulaC36H36N6O5
Molecular Weight632.72 g/mol
Exact Mass632.27
IUPAC Namemethyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc(C(N)(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C36H36N6O5/c1-47-31(44)17-5-3-2-4-16-30(43)40-27-20-18-26(19-21-27)36(37,34(45)41-28-14-6-10-24-12-8-22-38-32(24)28)35(46)42-29-15-7-11-25-13-9-23-39-33(25)29/h6-15,18-23H,2-5,16-17,37H2,1H3,(H,40,43)(H,41,45)(H,42,46)
InChIKeyIBGZZLANTJDBGA-UHFFFAOYSA-N
XLogP5.67
TPSA165.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate?
The IUPAC name of methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate (CID 54673565) is methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1ccc(C(N)(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate?
The InChIKey is IBGZZLANTJDBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O5/c1-47-31(44)17-5-3-2-4-16-30(43)40-27-20-18-26(19-21-27)36(37,34(45)41-28-14-6-10-24-12-8-22-38-32(24)28)35(46)42-29-15-7-11-25-13-9-23-39-33(25)29/h6-15,18-23H,2-5,16-17,37H2,1H3,(H,40,43)(H,41,45)(H,42,46).
What are the key properties of methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate?
methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate has a molecular weight of 632.72 g/mol, XLogP of 5.67, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-[2-amino-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate is sourced from PubChem (CID 54673565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).