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

C36H35N5O5 — CID 54673048

IUPACmethyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc(C(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C36H35N5O5/c1-46-31(43)17-5-3-2-4-16-30(42)39-27-20-18-24(19-21-27)32(35(44)40-28-14-6-10-25-12-8-22-37-33(25)28)36(45)41-29-15-7-11-26-13-9-23-38-34(26)29/h6-15,18-23,32H,2-5,16-17H2,1H3,(H,39,42)(H,40,44)(H,41,45)
InChIKeyUQYHQCPBKISQLN-UHFFFAOYSA-N
MW617.71 g/mol
LogP6.60
Rot. Bonds13

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

methyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate (PubChem CID 54673048) has the molecular formula C36H35N5O5 and a molecular weight of 617.71 g/mol. Its IUPAC name is methyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate
PubChem CID54673048
Molecular FormulaC36H35N5O5
Molecular Weight617.71 g/mol
Exact Mass617.26
IUPAC Namemethyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc(C(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C36H35N5O5/c1-46-31(43)17-5-3-2-4-16-30(42)39-27-20-18-24(19-21-27)32(35(44)40-28-14-6-10-25-12-8-22-37-33(25)28)36(45)41-29-15-7-11-26-13-9-23-38-34(26)29/h6-15,18-23,32H,2-5,16-17H2,1H3,(H,39,42)(H,40,44)(H,41,45)
InChIKeyUQYHQCPBKISQLN-UHFFFAOYSA-N
XLogP6.60
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[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-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate?
The IUPAC name of methyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate (CID 54673048) is methyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1ccc(C(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of methyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate?
The InChIKey is UQYHQCPBKISQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O5/c1-46-31(43)17-5-3-2-4-16-30(42)39-27-20-18-24(19-21-27)32(35(44)40-28-14-6-10-25-12-8-22-37-33(25)28)36(45)41-29-15-7-11-26-13-9-23-38-34(26)29/h6-15,18-23,32H,2-5,16-17H2,1H3,(H,39,42)(H,40,44)(H,41,45).
What are the key properties of methyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate?
methyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate has a molecular weight of 617.71 g/mol, XLogP of 6.60, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-8-oxooctanoate is sourced from PubChem (CID 54673048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).