5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione

C25H29N5O5S — CID 176737938

About 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione

5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione (PubChem CID 176737938) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione
• PubChem CID: 176737938
• Molecular Formula: C25H29N5O5S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione
• SMILES: CC1(C)C(=O)N(c2ccc3c(c2)N(S(C)(=O)=O)CC3)C(=O)N1Cc1ccnc(NC2C3COCC32)c1
• InChI: InChI=1S/C25H29N5O5S/c1-25(2)23(31)30(17-5-4-16-7-9-29(20(16)11-17)36(3,33)34)24(32)28(25)12-15-6-8-26-21(10-15)27-22-18-13-35-14-19(18)22/h4-6,8,10-11,18-19,22H,7,9,12-14H2,1-3H3,(H,26,27)
• InChIKey: GRNDOHCDBIUMJF-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione?

The IUPAC name of 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione (CID 176737938) is 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc3c(c2)N(S(C)(=O)=O)CC3)C(=O)N1Cc1ccnc(NC2C3COCC32)c1.

What is the InChIKey of 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione?

The InChIKey is GRNDOHCDBIUMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-25(2)23(31)30(17-5-4-16-7-9-29(20(16)11-17)36(3,33)34)24(32)28(25)12-15-6-8-26-21(10-15)27-22-18-13-35-14-19(18)22/h4-6,8,10-11,18-19,22H,7,9,12-14H2,1-3H3,(H,26,27).

What are the key properties of 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione?

5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione has a molecular weight of 511.60 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)-1-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 176737938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).