2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one

C46H38N8O3 — CID 135271274

IUPAC2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3c(Nc4cc(O)cc5c(C(=C)C(=O)N6CC(c7ccc8cc(-c9c(C)ccc%10[nH]ncc9%10)[nH]c8c7)C6)cccc45)ncnc3c2)C1
InChIInChI=1S/C46H38N8O3/c1-4-43(56)53-20-30(21-53)28-11-12-35-40(15-28)47-24-48-45(35)51-41-18-32(55)17-36-33(6-5-7-34(36)41)26(3)46(57)54-22-31(23-54)27-9-10-29-16-42(50-39(29)14-27)44-25(2)8-13-38-37(44)19-49-52-38/h4-19,24,30-31,50,55H,1,3,20-23H2,2H3,(H,49,52)(H,47,48,51)
InChIKeyDFJWMNHUCMOAQD-UHFFFAOYSA-N
MW750.86 g/mol
LogP8.32
Rot. Bonds8

About 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one

2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135271274) has the molecular formula C46H38N8O3 and a molecular weight of 750.86 g/mol. Its IUPAC name is 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135271274
Molecular FormulaC46H38N8O3
Molecular Weight750.86 g/mol
Exact Mass750.31
IUPAC Name2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ccc3c(Nc4cc(O)cc5c(C(=C)C(=O)N6CC(c7ccc8cc(-c9c(C)ccc%10[nH]ncc9%10)[nH]c8c7)C6)cccc45)ncnc3c2)C1
InChIInChI=1S/C46H38N8O3/c1-4-43(56)53-20-30(21-53)28-11-12-35-40(15-28)47-24-48-45(35)51-41-18-32(55)17-36-33(6-5-7-34(36)41)26(3)46(57)54-22-31(23-54)27-9-10-29-16-42(50-39(29)14-27)44-25(2)8-13-38-37(44)19-49-52-38/h4-19,24,30-31,50,55H,1,3,20-23H2,2H3,(H,49,52)(H,47,48,51)
InChIKeyDFJWMNHUCMOAQD-UHFFFAOYSA-N
XLogP8.32
TPSA143.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one (CID 135271274) is 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2ccc3c(Nc4cc(O)cc5c(C(=C)C(=O)N6CC(c7ccc8cc(-c9c(C)ccc%10[nH]ncc9%10)[nH]c8c7)C6)cccc45)ncnc3c2)C1.
What is the InChIKey of 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is DFJWMNHUCMOAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N8O3/c1-4-43(56)53-20-30(21-53)28-11-12-35-40(15-28)47-24-48-45(35)51-41-18-32(55)17-36-33(6-5-7-34(36)41)26(3)46(57)54-22-31(23-54)27-9-10-29-16-42(50-39(29)14-27)44-25(2)8-13-38-37(44)19-49-52-38/h4-19,24,30-31,50,55H,1,3,20-23H2,2H3,(H,49,52)(H,47,48,51).
What are the key properties of 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one?
2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 750.86 g/mol, XLogP of 8.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-hydroxy-5-[[7-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]naphthalen-1-yl]-1-[3-[2-(5-methyl-1H-indazol-4-yl)-1H-indol-6-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135271274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).