1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde

C24H22N6O3S — CID 58557922

IUPAC1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](n5ccc(C=O)c5)C4)n23)cc1
InChIInChI=1S/C24H22N6O3S/c1-16-2-6-20(7-3-16)34(32,33)29-11-9-21-24(29)25-13-22-26-27-23(30(21)22)18-4-5-19(12-18)28-10-8-17(14-28)15-31/h2-3,6-11,13-15,18-19H,4-5,12H2,1H3/t18?,19-/m0/s1
InChIKeyCEBOBBXYQUMXMK-GGYWPGCISA-N
MW474.55 g/mol
LogP3.75
Rot. Bonds5

About 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde

1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde (PubChem CID 58557922) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde
PubChem CID58557922
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](n5ccc(C=O)c5)C4)n23)cc1
InChIInChI=1S/C24H22N6O3S/c1-16-2-6-20(7-3-16)34(32,33)29-11-9-21-24(29)25-13-22-26-27-23(30(21)22)18-4-5-19(12-18)28-10-8-17(14-28)15-31/h2-3,6-11,13-15,18-19H,4-5,12H2,1H3/t18?,19-/m0/s1
InChIKeyCEBOBBXYQUMXMK-GGYWPGCISA-N
XLogP3.75
TPSA104.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde (CID 58557922) is 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](n5ccc(C=O)c5)C4)n23)cc1.
What is the InChIKey of 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde?
The InChIKey is CEBOBBXYQUMXMK-GGYWPGCISA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-16-2-6-20(7-3-16)34(32,33)29-11-9-21-24(29)25-13-22-26-27-23(30(21)22)18-4-5-19(12-18)28-10-8-17(14-28)15-31/h2-3,6-11,13-15,18-19H,4-5,12H2,1H3/t18?,19-/m0/s1.
What are the key properties of 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde?
1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde has a molecular weight of 474.55 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 58557922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).