1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate

C29H33NO6S — CID 159539114

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate (PubChem CID 159539114) has the molecular formula C29H33NO6S and a molecular weight of 523.65 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate
• PubChem CID: 159539114
• Molecular Formula: C29H33NO6S
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.20
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate
• SMILES: O.O=C(Cc1cccc(-c2ccc(S(=O)N3CCC[C@@H]3CO)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H]
• InChI: InChI=1S/C29H29NO5S.H2O.H2/c31-18-24-5-2-14-30(24)36(33)25-9-6-21(7-10-25)22-4-1-3-20(15-22)16-28(32)29(12-13-29)23-8-11-26-27(17-23)35-19-34-26;;/h1,3-4,6-11,15,17,24,31H,2,5,12-14,16,18-19H2;1H2;1H/t24-,36?;;/m1../s1
• InChIKey: GDHZRPBQIIRKKU-HRPHXNEXSA-N
• XLogP: 3.83
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate (CID 159539114) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate is O.O=C(Cc1cccc(-c2ccc(S(=O)N3CCC[C@@H]3CO)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate?

The InChIKey is GDHZRPBQIIRKKU-HRPHXNEXSA-N. The full InChI is InChI=1S/C29H29NO5S.H2O.H2/c31-18-24-5-2-14-30(24)36(33)25-9-6-21(7-10-25)22-4-1-3-20(15-22)16-28(32)29(12-13-29)23-8-11-26-27(17-23)35-19-34-26;;/h1,3-4,6-11,15,17,24,31H,2,5,12-14,16,18-19H2;1H2;1H/t24-,36?;;/m1../s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate has a molecular weight of 523.65 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]phenyl]ethanone;molecular hydrogen;hydrate is sourced from PubChem (CID 159539114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).