4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide

C44H45ClFN9O8 — CID 162472115

IUPAC4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide
SMILESCN(CCOCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCNc1nc(N2CCN(C(N)=O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C44H45ClFN9O8/c1-52(16-17-62-18-19-63-28-6-7-30-26(21-28)24-55(42(30)60)34-8-9-35(57)49-41(34)59)36(58)10-11-48-44-50-39-32(40(51-44)53-12-14-54(15-13-53)43(47)61)23-33(45)37(38(39)46)31-22-27(56)20-25-4-2-3-5-29(25)31/h2-7,20-23,34,56H,8-19,24H2,1H3,(H2,47,61)(H,48,50,51)(H,49,57,59)
InChIKeyPOVFNMAQHSOFIZ-UHFFFAOYSA-N
MW882.35 g/mol
LogP4.27
Rot. Bonds14

About 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide

4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 162472115) has the molecular formula C44H45ClFN9O8 and a molecular weight of 882.35 g/mol. Its IUPAC name is 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide
PubChem CID162472115
Molecular FormulaC44H45ClFN9O8
Molecular Weight882.35 g/mol
Exact Mass881.31
IUPAC Name4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide
SMILESCN(CCOCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCNc1nc(N2CCN(C(N)=O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C44H45ClFN9O8/c1-52(16-17-62-18-19-63-28-6-7-30-26(21-28)24-55(42(30)60)34-8-9-35(57)49-41(34)59)36(58)10-11-48-44-50-39-32(40(51-44)53-12-14-54(15-13-53)43(47)61)23-33(45)37(38(39)46)31-22-27(56)20-25-4-2-3-5-29(25)31/h2-7,20-23,34,56H,8-19,24H2,1H3,(H2,47,61)(H,48,50,51)(H,49,57,59)
InChIKeyPOVFNMAQHSOFIZ-UHFFFAOYSA-N
XLogP4.27
TPSA212.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.35
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide 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 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide (CID 162472115) is 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide is CN(CCOCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCNc1nc(N2CCN(C(N)=O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide?
The InChIKey is POVFNMAQHSOFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClFN9O8/c1-52(16-17-62-18-19-63-28-6-7-30-26(21-28)24-55(42(30)60)34-8-9-35(57)49-41(34)59)36(58)10-11-48-44-50-39-32(40(51-44)53-12-14-54(15-13-53)43(47)61)23-33(45)37(38(39)46)31-22-27(56)20-25-4-2-3-5-29(25)31/h2-7,20-23,34,56H,8-19,24H2,1H3,(H2,47,61)(H,48,50,51)(H,49,57,59).
What are the key properties of 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide?
4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 882.35 g/mol, XLogP of 4.27, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 162472115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).