(E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C51H53ClFN11O7 — CID 138467179

IUPAC(E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3cc(Cl)c(F)c(-c4ccc(OCCCCCOCc5cn(Cc6nn(C7CCC(=O)NC7=O)c7ccccc67)nn5)cc4)c3)ncnc2cc1OC1CCOC1
InChIInChI=1S/C51H53ClFN11O7/c1-62(2)19-8-11-47(65)57-42-25-39-41(26-46(42)71-36-18-22-69-30-36)54-31-55-50(39)56-33-23-38(49(53)40(52)24-33)32-12-14-35(15-13-32)70-21-7-3-6-20-68-29-34-27-63(61-59-34)28-43-37-9-4-5-10-44(37)64(60-43)45-16-17-48(66)58-51(45)67/h4-5,8-15,23-27,31,36,45H,3,6-7,16-22,28-30H2,1-2H3,(H,57,65)(H,54,55,56)(H,58,66,67)/b11-8+
InChIKeyMCNXNGHGMIYHGN-DHZHZOJOSA-N
MW986.51 g/mol
LogP7.79
Rot. Bonds21

About (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 138467179) has the molecular formula C51H53ClFN11O7 and a molecular weight of 986.51 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID138467179
Molecular FormulaC51H53ClFN11O7
Molecular Weight986.51 g/mol
Exact Mass985.38
IUPAC Name(E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3cc(Cl)c(F)c(-c4ccc(OCCCCCOCc5cn(Cc6nn(C7CCC(=O)NC7=O)c7ccccc67)nn5)cc4)c3)ncnc2cc1OC1CCOC1
InChIInChI=1S/C51H53ClFN11O7/c1-62(2)19-8-11-47(65)57-42-25-39-41(26-46(42)71-36-18-22-69-30-36)54-31-55-50(39)56-33-23-38(49(53)40(52)24-33)32-12-14-35(15-13-32)70-21-7-3-6-20-68-29-34-27-63(61-59-34)28-43-37-9-4-5-10-44(37)64(60-43)45-16-17-48(66)58-51(45)67/h4-5,8-15,23-27,31,36,45H,3,6-7,16-22,28-30H2,1-2H3,(H,57,65)(H,54,55,56)(H,58,66,67)/b11-8+
InChIKeyMCNXNGHGMIYHGN-DHZHZOJOSA-N
XLogP7.79
TPSA201.77 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.51
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 138467179) is (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cc(Cl)c(F)c(-c4ccc(OCCCCCOCc5cn(Cc6nn(C7CCC(=O)NC7=O)c7ccccc67)nn5)cc4)c3)ncnc2cc1OC1CCOC1.
What is the InChIKey of (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is MCNXNGHGMIYHGN-DHZHZOJOSA-N. The full InChI is InChI=1S/C51H53ClFN11O7/c1-62(2)19-8-11-47(65)57-42-25-39-41(26-46(42)71-36-18-22-69-30-36)54-31-55-50(39)56-33-23-38(49(53)40(52)24-33)32-12-14-35(15-13-32)70-21-7-3-6-20-68-29-34-27-63(61-59-34)28-43-37-9-4-5-10-44(37)64(60-43)45-16-17-48(66)58-51(45)67/h4-5,8-15,23-27,31,36,45H,3,6-7,16-22,28-30H2,1-2H3,(H,57,65)(H,54,55,56)(H,58,66,67)/b11-8+.
What are the key properties of (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 986.51 g/mol, XLogP of 7.79, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-5-[4-[5-[[1-[[1-(2,6-dioxopiperidin-3-yl)indazol-3-yl]methyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 138467179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).