1-[7-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C26H38N6O — CID 171362917

IUPAC1-[7-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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)CCC6NNCC65)n3)CCCC4C)C2)C1
InChIInChI=1S/C26H38N6O/c1-4-21(33)32-14-26(15-32)10-11-31(13-26)25-28-23-17(3)6-5-7-18(23)24(29-25)22-16(2)8-9-20-19(22)12-27-30-20/h4,16-17,19-20,22,27,30H,1,5-15H2,2-3H3
InChIKeyLOHGLCUDFPWYEH-UHFFFAOYSA-N
MW450.63 g/mol
LogP2.75
Rot. Bonds3

About 1-[7-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 171362917) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is 1-[7-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 CID171362917
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC Name1-[7-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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)CCC6NNCC65)n3)CCCC4C)C2)C1
InChIInChI=1S/C26H38N6O/c1-4-21(33)32-14-26(15-32)10-11-31(13-26)25-28-23-17(3)6-5-7-18(23)24(29-25)22-16(2)8-9-20-19(22)12-27-30-20/h4,16-17,19-20,22,27,30H,1,5-15H2,2-3H3
InChIKeyLOHGLCUDFPWYEH-UHFFFAOYSA-N
XLogP2.75
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[7-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 171362917) is 1-[7-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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)CCC6NNCC65)n3)CCCC4C)C2)C1.
What is the InChIKey of 1-[7-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 LOHGLCUDFPWYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O/c1-4-21(33)32-14-26(15-32)10-11-31(13-26)25-28-23-17(3)6-5-7-18(23)24(29-25)22-16(2)8-9-20-19(22)12-27-30-20/h4,16-17,19-20,22,27,30H,1,5-15H2,2-3H3.
What are the key properties of 1-[7-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 450.63 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[8-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-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 171362917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).