4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde

C18H22N2O5S — CID 18395940

IUPAC4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(C=O)cc3)[C@H]12
InChIInChI=1S/C18H22N2O5S/c1-3-4-14-16-15(20(18(14)23)26(2,24)25)9-10-19(16)17(22)13-7-5-12(11-21)6-8-13/h5-8,11,14-16H,3-4,9-10H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyRZFWAKZBFFBXFV-OWCLPIDISA-N
MW378.45 g/mol
LogP1.30
Rot. Bonds5

About 4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde

4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde (PubChem CID 18395940) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde
PubChem CID18395940
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(C=O)cc3)[C@H]12
InChIInChI=1S/C18H22N2O5S/c1-3-4-14-16-15(20(18(14)23)26(2,24)25)9-10-19(16)17(22)13-7-5-12(11-21)6-8-13/h5-8,11,14-16H,3-4,9-10H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyRZFWAKZBFFBXFV-OWCLPIDISA-N
XLogP1.30
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde?
The IUPAC name of 4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde (CID 18395940) is 4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde.
What is the SMILES notation for 4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde?
The canonical SMILES for 4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde is CCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(C=O)cc3)[C@H]12.
What is the InChIKey of 4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde?
The InChIKey is RZFWAKZBFFBXFV-OWCLPIDISA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-4-14-16-15(20(18(14)23)26(2,24)25)9-10-19(16)17(22)13-7-5-12(11-21)6-8-13/h5-8,11,14-16H,3-4,9-10H2,1-2H3/t14-,15+,16-/m1/s1.
What are the key properties of 4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde?
4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde has a molecular weight of 378.45 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde is sourced from PubChem (CID 18395940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).