5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline

C29H33N3O2S — CID 11591227

IUPAC5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline
SMILESCc1ncc2c(n1)C=C1CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC1(Cc1ccccc1)C2
InChIInChI=1S/C29H33N3O2S/c1-21-30-19-23-18-29(17-22-8-6-5-7-9-22)20-32(15-14-25(29)16-27(23)31-21)35(33,34)26-12-10-24(11-13-26)28(2,3)4/h5-13,16,19H,14-15,17-18,20H2,1-4H3
InChIKeyWMCDJMFLTQVVPH-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.35
Rot. Bonds4

About 5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline

5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline (PubChem CID 11591227) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is 5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline.

Molecular Properties

Compound Name5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline
PubChem CID11591227
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Name5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline
SMILESCc1ncc2c(n1)C=C1CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC1(Cc1ccccc1)C2
InChIInChI=1S/C29H33N3O2S/c1-21-30-19-23-18-29(17-22-8-6-5-7-9-22)20-32(15-14-25(29)16-27(23)31-21)35(33,34)26-12-10-24(11-13-26)28(2,3)4/h5-13,16,19H,14-15,17-18,20H2,1-4H3
InChIKeyWMCDJMFLTQVVPH-UHFFFAOYSA-N
XLogP5.35
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline?
The IUPAC name of 5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline (CID 11591227) is 5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline.
What is the SMILES notation for 5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline?
The canonical SMILES for 5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline is Cc1ncc2c(n1)C=C1CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC1(Cc1ccccc1)C2.
What is the InChIKey of 5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline?
The InChIKey is WMCDJMFLTQVVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-21-30-19-23-18-29(17-22-8-6-5-7-9-22)20-32(15-14-25(29)16-27(23)31-21)35(33,34)26-12-10-24(11-13-26)28(2,3)4/h5-13,16,19H,14-15,17-18,20H2,1-4H3.
What are the key properties of 5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline?
5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline has a molecular weight of 487.67 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-benzyl-7-(4-tert-butylphenyl)sulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[3,4-g]quinazoline is sourced from PubChem (CID 11591227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).