[5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate

C42H47N3O6 — CID 91086217

IUPAC[5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1c2c(c(N(C)Cc3ccccc3)c3cccnc13)C(=O)N(C(Cc1ccccc1)C1=COCO1)C2=O
InChIInChI=1S/C42H47N3O6/c1-3-4-5-6-7-8-9-10-17-24-35(46)51-40-37-36(39(32-23-18-25-43-38(32)40)44(2)27-31-21-15-12-16-22-31)41(47)45(42(37)48)33(34-28-49-29-50-34)26-30-19-13-11-14-20-30/h11-16,18-23,25,28,33H,3-10,17,24,26-27,29H2,1-2H3
InChIKeyIZGGHGSTRPWFFS-UHFFFAOYSA-N
MW689.85 g/mol
LogP8.75
Rot. Bonds18

About [5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate

[5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate (PubChem CID 91086217) has the molecular formula C42H47N3O6 and a molecular weight of 689.85 g/mol. Its IUPAC name is [5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate.

Molecular Properties

Compound Name[5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate
PubChem CID91086217
Molecular FormulaC42H47N3O6
Molecular Weight689.85 g/mol
Exact Mass689.35
IUPAC Name[5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1c2c(c(N(C)Cc3ccccc3)c3cccnc13)C(=O)N(C(Cc1ccccc1)C1=COCO1)C2=O
InChIInChI=1S/C42H47N3O6/c1-3-4-5-6-7-8-9-10-17-24-35(46)51-40-37-36(39(32-23-18-25-43-38(32)40)44(2)27-31-21-15-12-16-22-31)41(47)45(42(37)48)33(34-28-49-29-50-34)26-30-19-13-11-14-20-30/h11-16,18-23,25,28,33H,3-10,17,24,26-27,29H2,1-2H3
InChIKeyIZGGHGSTRPWFFS-UHFFFAOYSA-N
XLogP8.75
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.85
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate?
The IUPAC name of [5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate (CID 91086217) is [5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate.
What is the SMILES notation for [5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate?
The canonical SMILES for [5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate is CCCCCCCCCCCC(=O)Oc1c2c(c(N(C)Cc3ccccc3)c3cccnc13)C(=O)N(C(Cc1ccccc1)C1=COCO1)C2=O.
What is the InChIKey of [5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate?
The InChIKey is IZGGHGSTRPWFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3O6/c1-3-4-5-6-7-8-9-10-17-24-35(46)51-40-37-36(39(32-23-18-25-43-38(32)40)44(2)27-31-21-15-12-16-22-31)41(47)45(42(37)48)33(34-28-49-29-50-34)26-30-19-13-11-14-20-30/h11-16,18-23,25,28,33H,3-10,17,24,26-27,29H2,1-2H3.
What are the key properties of [5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate?
[5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate has a molecular weight of 689.85 g/mol, XLogP of 8.75, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[benzyl(methyl)amino]-7-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-6,8-dioxopyrrolo[3,4-g]quinolin-9-yl] dodecanoate is sourced from PubChem (CID 91086217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).