1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C25H28N6O — CID 167037250

IUPAC1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)n3)CCCC4)C2)C1
InChIInChI=1S/C25H28N6O/c1-3-21(32)31-14-25(15-31)10-11-30(13-25)24-27-19-7-5-4-6-17(19)23(28-24)22-16(2)8-9-20-18(22)12-26-29-20/h3,8-9,12H,1,4-7,10-11,13-15H2,2H3,(H,26,29)
InChIKeyJSPWKFIWAQUZOZ-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.43
Rot. Bonds3

About 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037250) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037250
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)n3)CCCC4)C2)C1
InChIInChI=1S/C25H28N6O/c1-3-21(32)31-14-25(15-31)10-11-30(13-25)24-27-19-7-5-4-6-17(19)23(28-24)22-16(2)8-9-20-18(22)12-26-29-20/h3,8-9,12H,1,4-7,10-11,13-15H2,2H3,(H,26,29)
InChIKeyJSPWKFIWAQUZOZ-UHFFFAOYSA-N
XLogP3.43
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037250) is 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)n3)CCCC4)C2)C1.
What is the InChIKey of 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is JSPWKFIWAQUZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-3-21(32)31-14-25(15-31)10-11-30(13-25)24-27-19-7-5-4-6-17(19)23(28-24)22-16(2)8-9-20-18(22)12-26-29-20/h3,8-9,12H,1,4-7,10-11,13-15H2,2H3,(H,26,29).
What are the key properties of 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 428.54 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).