1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile

C28H31N5O3 — CID 176737917

About 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile

1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 176737917) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile
• PubChem CID: 176737917
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C3(C#N)CC3(C)C)cc2)C(=O)N1Cc1ccnc(NC2C3COCC32)c1
• InChI: InChI=1S/C28H31N5O3/c1-26(2)15-28(26,16-29)18-5-7-19(8-6-18)33-24(34)27(3,4)32(25(33)35)12-17-9-10-30-22(11-17)31-23-20-13-36-14-21(20)23/h5-11,20-21,23H,12-15H2,1-4H3,(H,30,31)
• InChIKey: DDXGXVXOFSQOSB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile (CID 176737917) is 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)C(=O)N(c2ccc(C3(C#N)CC3(C)C)cc2)C(=O)N1Cc1ccnc(NC2C3COCC32)c1.

What is the InChIKey of 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile?

The InChIKey is DDXGXVXOFSQOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-26(2)15-28(26,16-29)18-5-7-19(8-6-18)33-24(34)27(3,4)32(25(33)35)12-17-9-10-30-22(11-17)31-23-20-13-36-14-21(20)23/h5-11,20-21,23H,12-15H2,1-4H3,(H,30,31).

What are the key properties of 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile?

1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 485.59 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4,4-dimethyl-3-[[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-4-pyridinyl]methyl]-2,5-dioxoimidazolidin-1-yl]phenyl]-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 176737917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).