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

C26H34N6O — CID 171362925

IUPAC1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(C4C(C)CCC5NNCC54)c4ccc(C)cc4n3)C2)C1
InChIInChI=1S/C26H34N6O/c1-4-22(33)32-14-26(15-32)9-10-31(13-26)25-28-21-11-16(2)5-7-18(21)24(29-25)23-17(3)6-8-20-19(23)12-27-30-20/h4-5,7,11,17,19-20,23,27,30H,1,6,8-10,12-15H2,2-3H3
InChIKeyWVRBEKQMFYPYMW-UHFFFAOYSA-N
MW446.60 g/mol
LogP2.77
Rot. Bonds3

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

1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 171362925) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID171362925
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(C4C(C)CCC5NNCC54)c4ccc(C)cc4n3)C2)C1
InChIInChI=1S/C26H34N6O/c1-4-22(33)32-14-26(15-32)9-10-31(13-26)25-28-21-11-16(2)5-7-18(21)24(29-25)23-17(3)6-8-20-19(23)12-27-30-20/h4-5,7,11,17,19-20,23,27,30H,1,6,8-10,12-15H2,2-3H3
InChIKeyWVRBEKQMFYPYMW-UHFFFAOYSA-N
XLogP2.77
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.77
H-Bond Donors ≤ 52
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-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 171362925) is 1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(C4C(C)CCC5NNCC54)c4ccc(C)cc4n3)C2)C1.
What is the InChIKey of 1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is WVRBEKQMFYPYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-4-22(33)32-14-26(15-32)9-10-31(13-26)25-28-21-11-16(2)5-7-18(21)24(29-25)23-17(3)6-8-20-19(23)12-27-30-20/h4-5,7,11,17,19-20,23,27,30H,1,6,8-10,12-15H2,2-3H3.
What are the key properties of 1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 446.60 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[7-methyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171362925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).