(13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline

C27H30N2O2S — CID 10647057

IUPAC(13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline
SMILESCc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2c4ccccc4CCN2C(C(C)C)N3C)cc1
InChIInChI=1S/C27H30N2O2S/c1-18(2)27-28(4)25-14-13-22(32(30,31)21-11-9-19(3)10-12-21)17-24(25)26-23-8-6-5-7-20(23)15-16-29(26)27/h5-14,17-18,26-27H,15-16H2,1-4H3/t26-,27?/m1/s1
InChIKeyVCJZKJRAEDPTSZ-AVJYQCBHSA-N
MW446.62 g/mol
LogP5.21
Rot. Bonds3

About (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline

(13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline (PubChem CID 10647057) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline.

Molecular Properties

Compound Name(13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline
PubChem CID10647057
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name(13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline
SMILESCc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2c4ccccc4CCN2C(C(C)C)N3C)cc1
InChIInChI=1S/C27H30N2O2S/c1-18(2)27-28(4)25-14-13-22(32(30,31)21-11-9-19(3)10-12-21)17-24(25)26-23-8-6-5-7-20(23)15-16-29(26)27/h5-14,17-18,26-27H,15-16H2,1-4H3/t26-,27?/m1/s1
InChIKeyVCJZKJRAEDPTSZ-AVJYQCBHSA-N
XLogP5.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline?
The IUPAC name of (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline (CID 10647057) is (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline.
What is the SMILES notation for (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline?
The canonical SMILES for (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline is Cc1ccc(S(=O)(=O)c2ccc3c(c2)[C@H]2c4ccccc4CCN2C(C(C)C)N3C)cc1.
What is the InChIKey of (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline?
The InChIKey is VCJZKJRAEDPTSZ-AVJYQCBHSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-18(2)27-28(4)25-14-13-22(32(30,31)21-11-9-19(3)10-12-21)17-24(25)26-23-8-6-5-7-20(23)15-16-29(26)27/h5-14,17-18,26-27H,15-16H2,1-4H3/t26-,27?/m1/s1.
What are the key properties of (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline?
(13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline has a molecular weight of 446.62 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13bR)-5-methyl-2-(4-methylphenyl)sulfonyl-6-propan-2-yl-6,8,9,13b-tetrahydroisoquinolino[2,1-c]quinazoline is sourced from PubChem (CID 10647057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).