1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C28H26N6O2 — CID 170973625

IUPAC1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(c3nc(-c4ccc5ocnc5c4)c(-c4c(C)ccc5[nH]ncc45)n3C)C2)C1
InChIInChI=1S/C28H26N6O2/c1-4-23(35)34-13-28(14-34)10-18(11-28)27-31-25(17-6-8-22-21(9-17)29-15-36-22)26(33(27)3)24-16(2)5-7-20-19(24)12-30-32-20/h4-9,12,15,18H,1,10-11,13-14H2,2-3H3,(H,30,32)
InChIKeyFXKHATUTYNYAGX-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.97
Rot. Bonds4

About 1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 170973625) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID170973625
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(c3nc(-c4ccc5ocnc5c4)c(-c4c(C)ccc5[nH]ncc45)n3C)C2)C1
InChIInChI=1S/C28H26N6O2/c1-4-23(35)34-13-28(14-34)10-18(11-28)27-31-25(17-6-8-22-21(9-17)29-15-36-22)26(33(27)3)24-16(2)5-7-20-19(24)12-30-32-20/h4-9,12,15,18H,1,10-11,13-14H2,2-3H3,(H,30,32)
InChIKeyFXKHATUTYNYAGX-UHFFFAOYSA-N
XLogP4.97
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 170973625) is 1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(c3nc(-c4ccc5ocnc5c4)c(-c4c(C)ccc5[nH]ncc45)n3C)C2)C1.
What is the InChIKey of 1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is FXKHATUTYNYAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-4-23(35)34-13-28(14-34)10-18(11-28)27-31-25(17-6-8-22-21(9-17)29-15-36-22)26(33(27)3)24-16(2)5-7-20-19(24)12-30-32-20/h4-9,12,15,18H,1,10-11,13-14H2,2-3H3,(H,30,32).
What are the key properties of 1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 478.56 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(1,3-benzoxazol-5-yl)-1-methyl-5-(5-methyl-1H-indazol-4-yl)imidazol-2-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170973625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).