tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate

C25H31N5O5 — CID 176522763

About tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate

tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate (PubChem CID 176522763) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate
• PubChem CID: 176522763
• Molecular Formula: C25H31N5O5
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate
• SMILES: Cc1nc(NC(=O)N2CCC(C)(C)C2=C=O)ccc1Oc1ccnc(N(C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C25H31N5O5/c1-16-18(34-17-10-12-26-21(14-17)29(7)23(33)35-24(2,3)4)8-9-20(27-16)28-22(32)30-13-11-25(5,6)19(30)15-31/h8-10,12,14H,11,13H2,1-7H3,(H,27,28,32)
• InChIKey: OZNPRUBXMRFLQQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate (CID 176522763) is tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate is Cc1nc(NC(=O)N2CCC(C)(C)C2=C=O)ccc1Oc1ccnc(N(C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate?

The InChIKey is OZNPRUBXMRFLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-16-18(34-17-10-12-26-21(14-17)29(7)23(33)35-24(2,3)4)8-9-20(27-16)28-22(32)30-13-11-25(5,6)19(30)15-31/h8-10,12,14H,11,13H2,1-7H3,(H,27,28,32).

What are the key properties of tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate?

tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate has a molecular weight of 481.55 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[6-[[3,3-dimethyl-2-(oxomethylidene)pyrrolidine-1-carbonyl]amino]-2-methyl-3-pyridinyl]oxy]-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 176522763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).