8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C27H23ClN6O3S — CID 156536959

IUPAC8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(S(=O)(=O)N3CC4(COC4)C3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C27H23ClN6O3S/c1-32(25-23-10-7-20(28)12-24(23)34-17-29-31-26(34)30-25)21-4-2-3-19(11-21)18-5-8-22(9-6-18)38(35,36)33-13-27(14-33)15-37-16-27/h2-12,17H,13-16H2,1H3
InChIKeyDQTCTGXSQJLIJP-UHFFFAOYSA-N
MW547.04 g/mol
LogP4.39
Rot. Bonds5

About 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536959) has the molecular formula C27H23ClN6O3S and a molecular weight of 547.04 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536959
Molecular FormulaC27H23ClN6O3S
Molecular Weight547.04 g/mol
Exact Mass546.12
IUPAC Name8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(S(=O)(=O)N3CC4(COC4)C3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C27H23ClN6O3S/c1-32(25-23-10-7-20(28)12-24(23)34-17-29-31-26(34)30-25)21-4-2-3-19(11-21)18-5-8-22(9-6-18)38(35,36)33-13-27(14-33)15-37-16-27/h2-12,17H,13-16H2,1H3
InChIKeyDQTCTGXSQJLIJP-UHFFFAOYSA-N
XLogP4.39
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.04
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536959) is 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(S(=O)(=O)N3CC4(COC4)C3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is DQTCTGXSQJLIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O3S/c1-32(25-23-10-7-20(28)12-24(23)34-17-29-31-26(34)30-25)21-4-2-3-19(11-21)18-5-8-22(9-6-18)38(35,36)33-13-27(14-33)15-37-16-27/h2-12,17H,13-16H2,1H3.
What are the key properties of 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 547.04 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-methyl-N-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).