[5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone

C24H23N7O — CID 24968277

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
InChIInChI=1S/C24H23N7O/c1-16-6-7-22(31-26-8-9-27-31)20(10-16)23(32)29-13-17-11-19(15-29)30(14-17)24-25-12-18-4-2-3-5-21(18)28-24/h2-10,12,17,19H,11,13-15H2,1H3
InChIKeyDAHCXLGKBDYGNR-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.87
Rot. Bonds3

About [5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone

[5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 24968277) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID24968277
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
InChIInChI=1S/C24H23N7O/c1-16-6-7-22(31-26-8-9-27-31)20(10-16)23(32)29-13-17-11-19(15-29)30(14-17)24-25-12-18-4-2-3-5-21(18)28-24/h2-10,12,17,19H,11,13-15H2,1H3
InChIKeyDAHCXLGKBDYGNR-UHFFFAOYSA-N
XLogP2.87
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone (CID 24968277) is [5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is DAHCXLGKBDYGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-16-6-7-22(31-26-8-9-27-31)20(10-16)23(32)29-13-17-11-19(15-29)30(14-17)24-25-12-18-4-2-3-5-21(18)28-24/h2-10,12,17,19H,11,13-15H2,1H3.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 425.50 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-(6-quinazolin-2-yl-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 24968277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).