(1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione

C41H33N3O5S — CID 11082952

IUPAC(1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione
SMILESCc1ccc(S(=O)(=O)N2C(=O)N(c3ccccc3)C3=C[C@H](c4ccccc4)[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C41H33N3O5S/c1-27-22-24-32(25-23-27)50(48,49)44-38(29-16-8-3-9-17-29)36-34(42(41(44)47)30-18-10-4-11-19-30)26-33(28-14-6-2-7-15-28)35-37(36)40(46)43(39(35)45)31-20-12-5-13-21-31/h2-26,33,35-38H,1H3/t33-,35+,36-,37+,38-/m1/s1
InChIKeyJQYGVNIKXNKXKR-WMFILEIXSA-N
MW679.80 g/mol
LogP7.47
Rot. Bonds6

About (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione

(1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione (PubChem CID 11082952) has the molecular formula C41H33N3O5S and a molecular weight of 679.80 g/mol. Its IUPAC name is (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione.

Molecular Properties

Compound Name(1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione
PubChem CID11082952
Molecular FormulaC41H33N3O5S
Molecular Weight679.80 g/mol
Exact Mass679.21
IUPAC Name(1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione
SMILESCc1ccc(S(=O)(=O)N2C(=O)N(c3ccccc3)C3=C[C@H](c4ccccc4)[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C41H33N3O5S/c1-27-22-24-32(25-23-27)50(48,49)44-38(29-16-8-3-9-17-29)36-34(42(41(44)47)30-18-10-4-11-19-30)26-33(28-14-6-2-7-15-28)35-37(36)40(46)43(39(35)45)31-20-12-5-13-21-31/h2-26,33,35-38H,1H3/t33-,35+,36-,37+,38-/m1/s1
InChIKeyJQYGVNIKXNKXKR-WMFILEIXSA-N
XLogP7.47
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione?
The IUPAC name of (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione (CID 11082952) is (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione.
What is the SMILES notation for (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione?
The canonical SMILES for (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione is Cc1ccc(S(=O)(=O)N2C(=O)N(c3ccccc3)C3=C[C@H](c4ccccc4)[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3[C@H]2c2ccccc2)cc1.
What is the InChIKey of (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione?
The InChIKey is JQYGVNIKXNKXKR-WMFILEIXSA-N. The full InChI is InChI=1S/C41H33N3O5S/c1-27-22-24-32(25-23-27)50(48,49)44-38(29-16-8-3-9-17-29)36-34(42(41(44)47)30-18-10-4-11-19-30)26-33(28-14-6-2-7-15-28)35-37(36)40(46)43(39(35)45)31-20-12-5-13-21-31/h2-26,33,35-38H,1H3/t33-,35+,36-,37+,38-/m1/s1.
What are the key properties of (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione?
(1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione has a molecular weight of 679.80 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione is sourced from PubChem (CID 11082952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).