3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C35H30N4O6 — CID 10145438

IUPAC3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4Cc5c([nH]c6ccccc6c5=O)C4c4ccc5c(c4)OCO5)o3)cc2)CC1
InChIInChI=1S/C35H30N4O6/c1-37-14-16-38(17-15-37)34(41)22-8-6-21(7-9-22)27-12-13-29(45-27)35(42)39-19-25-31(36-26-5-3-2-4-24(26)33(25)40)32(39)23-10-11-28-30(18-23)44-20-43-28/h2-13,18,32H,14-17,19-20H2,1H3,(H,36,40)
InChIKeyAJYIVTCFWPXQER-UHFFFAOYSA-N
MW602.65 g/mol
LogP4.65
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 10145438) has the molecular formula C35H30N4O6 and a molecular weight of 602.65 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID10145438
Molecular FormulaC35H30N4O6
Molecular Weight602.65 g/mol
Exact Mass602.22
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4Cc5c([nH]c6ccccc6c5=O)C4c4ccc5c(c4)OCO5)o3)cc2)CC1
InChIInChI=1S/C35H30N4O6/c1-37-14-16-38(17-15-37)34(41)22-8-6-21(7-9-22)27-12-13-29(45-27)35(42)39-19-25-31(36-26-5-3-2-4-24(26)33(25)40)32(39)23-10-11-28-30(18-23)44-20-43-28/h2-13,18,32H,14-17,19-20H2,1H3,(H,36,40)
InChIKeyAJYIVTCFWPXQER-UHFFFAOYSA-N
XLogP4.65
TPSA108.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one with MolForge

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-2-[5-(4-nitro-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10994934
3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-furan-2-carbonyl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11039211
4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-benzoic acid methyl ester
CID 11092703
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxy-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145432
3-Benzo[1,3]dioxol-5-yl-2-(6-hydroxy-benzofuran-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11812647
3-Benzo[1,3]dioxol-5-yl-2-[5-(3-trifluoromethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 12993027
N-{4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-phenyl}-methanesulfonamide
CID 10030897
3-Benzo[1,3]dioxol-5-yl-2-[5-(3-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10929261
3-Benzo[1,3]dioxol-5-yl-2-(5-thiophen-3-yl-furan-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10939795
3-Benzo[1,3]dioxol-5-yl-2-(5-pyridin-4-yl-furan-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11123630
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145600
3-Benzo[1,3]dioxol-5-yl-2-(3-phenyl-acryloyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11212743

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 10145438) is 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is CN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4Cc5c([nH]c6ccccc6c5=O)C4c4ccc5c(c4)OCO5)o3)cc2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is AJYIVTCFWPXQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O6/c1-37-14-16-38(17-15-37)34(41)22-8-6-21(7-9-22)27-12-13-29(45-27)35(42)39-19-25-31(36-26-5-3-2-4-24(26)33(25)40)32(39)23-10-11-28-30(18-23)44-20-43-28/h2-13,18,32H,14-17,19-20H2,1H3,(H,36,40).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 602.65 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 10145438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).