bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one

C33H37N5O11 — CID 70374062

IUPACbis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one
SMILESCOc1ccc2ccc(N3C(=O)c4ccccc4C3OCCCN3CCN(C)CC3)nc2n1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H29N5O3.2C4H4O4/c1-28-13-15-29(16-14-28)12-5-17-33-25-20-7-4-3-6-19(20)24(31)30(25)21-10-8-18-9-11-22(32-2)27-23(18)26-21;2*5-3(6)1-2-4(7)8/h3-4,6-11,25H,5,12-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeyXWPOOPJQOHBJPW-UHFFFAOYSA-N
MW679.68 g/mol
LogP2.38
Rot. Bonds11

About bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one

bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one (PubChem CID 70374062) has the molecular formula C33H37N5O11 and a molecular weight of 679.68 g/mol. Its IUPAC name is bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Namebis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one
PubChem CID70374062
Molecular FormulaC33H37N5O11
Molecular Weight679.68 g/mol
Exact Mass679.25
IUPAC Namebis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one
SMILESCOc1ccc2ccc(N3C(=O)c4ccccc4C3OCCCN3CCN(C)CC3)nc2n1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H29N5O3.2C4H4O4/c1-28-13-15-29(16-14-28)12-5-17-33-25-20-7-4-3-6-19(20)24(31)30(25)21-10-8-18-9-11-22(32-2)27-23(18)26-21;2*5-3(6)1-2-4(7)8/h3-4,6-11,25H,5,12-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeyXWPOOPJQOHBJPW-UHFFFAOYSA-N
XLogP2.38
TPSA220.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.68
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one?
The IUPAC name of bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one (CID 70374062) is bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one.
What is the SMILES notation for bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one?
The canonical SMILES for bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one is COc1ccc2ccc(N3C(=O)c4ccccc4C3OCCCN3CCN(C)CC3)nc2n1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one?
The InChIKey is XWPOOPJQOHBJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3.2C4H4O4/c1-28-13-15-29(16-14-28)12-5-17-33-25-20-7-4-3-6-19(20)24(31)30(25)21-10-8-18-9-11-22(32-2)27-23(18)26-21;2*5-3(6)1-2-4(7)8/h3-4,6-11,25H,5,12-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one?
bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one has a molecular weight of 679.68 g/mol, XLogP of 2.38, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);2-(7-methoxy-1,8-naphthyridin-2-yl)-3-[3-(4-methylpiperazin-1-yl)propoxy]-3H-isoindol-1-one is sourced from PubChem (CID 70374062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).