(5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline

C29H33N3O2S — CID 16723244

IUPAC(5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline
SMILESC=C1c2cncnc2[C@H](c2ccccc2)[C@H]2CN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H](C(C)C)[C@H]12
InChIInChI=1S/C29H33N3O2S/c1-17(2)28-25-21(6)23-14-30-16-31-27(23)26(22-10-8-7-9-11-22)24(25)15-32(28)35(33,34)29-19(4)12-18(3)13-20(29)5/h7-14,16-17,24-26,28H,6,15H2,1-5H3/t24-,25+,26+,28-/m0/s1
InChIKeyWLSCZMDRHQOSDN-NLFSJDMNSA-N
MW487.67 g/mol
LogP5.52
Rot. Bonds4

About (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline

(5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline (PubChem CID 16723244) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline.

Molecular Properties

Compound Name(5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline
PubChem CID16723244
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Name(5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline
SMILESC=C1c2cncnc2[C@H](c2ccccc2)[C@H]2CN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H](C(C)C)[C@H]12
InChIInChI=1S/C29H33N3O2S/c1-17(2)28-25-21(6)23-14-30-16-31-27(23)26(22-10-8-7-9-11-22)24(25)15-32(28)35(33,34)29-19(4)12-18(3)13-20(29)5/h7-14,16-17,24-26,28H,6,15H2,1-5H3/t24-,25+,26+,28-/m0/s1
InChIKeyWLSCZMDRHQOSDN-NLFSJDMNSA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline with MolForge

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Related Compounds

(3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole
CID 101255729
(2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one
CID 11093403
(2S)-1-(benzenesulfonyl)-2-phenyl-3-(2,4,6-trimethylphenyl)sulfonylimidazolidine
CID 1036909
(2R,3S)-2-[(Z)-1-phenylprop-1-enyl]-3-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylaziridine
CID 134983776
(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11003510
(3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 56580875
trimethyl-[(2R,3S)-3-pyridin-3-yl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]silane
CID 11337814
(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11058403
(1R,4S,8S)-4-propan-2-yl-3-(2,4,6-trimethylphenyl)sulfonyl-3-azabicyclo[4.2.0]oct-5-ene-8-carbonitrile
CID 16724300
1-benzyl-2,6-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 110657731
2-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylimidazole
CID 7574687
tert-butyl (Z)-3-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 25158165

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline?
The IUPAC name of (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline (CID 16723244) is (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline.
What is the SMILES notation for (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline?
The canonical SMILES for (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline is C=C1c2cncnc2[C@H](c2ccccc2)[C@H]2CN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H](C(C)C)[C@H]12.
What is the InChIKey of (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline?
The InChIKey is WLSCZMDRHQOSDN-NLFSJDMNSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-17(2)28-25-21(6)23-14-30-16-31-27(23)26(22-10-8-7-9-11-22)24(25)15-32(28)35(33,34)29-19(4)12-18(3)13-20(29)5/h7-14,16-17,24-26,28H,6,15H2,1-5H3/t24-,25+,26+,28-/m0/s1.
What are the key properties of (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline?
(5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline has a molecular weight of 487.67 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,8aS,9S)-5-methylidene-9-phenyl-6-propan-2-yl-7-(2,4,6-trimethylphenyl)sulfonyl-6,8,8a,9-tetrahydro-5aH-pyrrolo[3,4-g]quinazoline is sourced from PubChem (CID 16723244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).