methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate

C37H37N5O5 — CID 54673392

IUPACmethyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)Nc1ccc(C(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C37H37N5O5/c1-47-32(44)18-6-4-2-3-5-17-31(43)40-28-21-19-25(20-22-28)33(36(45)41-29-15-7-11-26-13-9-23-38-34(26)29)37(46)42-30-16-8-12-27-14-10-24-39-35(27)30/h7-16,19-24,33H,2-6,17-18H2,1H3,(H,40,43)(H,41,45)(H,42,46)
InChIKeyAIVYHEUPSDCGKR-UHFFFAOYSA-N
MW631.73 g/mol
LogP6.99
Rot. Bonds14

About methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate

methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate (PubChem CID 54673392) has the molecular formula C37H37N5O5 and a molecular weight of 631.73 g/mol. Its IUPAC name is methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate.

Molecular Properties

Compound Namemethyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate
PubChem CID54673392
Molecular FormulaC37H37N5O5
Molecular Weight631.73 g/mol
Exact Mass631.28
IUPAC Namemethyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)Nc1ccc(C(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C37H37N5O5/c1-47-32(44)18-6-4-2-3-5-17-31(43)40-28-21-19-25(20-22-28)33(36(45)41-29-15-7-11-26-13-9-23-38-34(26)29)37(46)42-30-16-8-12-27-14-10-24-39-35(27)30/h7-16,19-24,33H,2-6,17-18H2,1H3,(H,40,43)(H,41,45)(H,42,46)
InChIKeyAIVYHEUPSDCGKR-UHFFFAOYSA-N
XLogP6.99
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 56.99
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 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate?
The IUPAC name of methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate (CID 54673392) is methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate.
What is the SMILES notation for methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate?
The canonical SMILES for methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate is COC(=O)CCCCCCCC(=O)Nc1ccc(C(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate?
The InChIKey is AIVYHEUPSDCGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O5/c1-47-32(44)18-6-4-2-3-5-17-31(43)40-28-21-19-25(20-22-28)33(36(45)41-29-15-7-11-26-13-9-23-38-34(26)29)37(46)42-30-16-8-12-27-14-10-24-39-35(27)30/h7-16,19-24,33H,2-6,17-18H2,1H3,(H,40,43)(H,41,45)(H,42,46).
What are the key properties of methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate?
methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate has a molecular weight of 631.73 g/mol, XLogP of 6.99, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[4-[1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]anilino]-9-oxononanoate is sourced from PubChem (CID 54673392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).