tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

C27H30ClN5O3 — CID 67354591

About tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67354591) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 67354591
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N3CC4=CC(c5ccc(Cl)cc5)N=C4C3=O)cn2)C1
• InChI: InChI=1S/C27H30ClN5O3/c1-27(2,3)36-26(35)31(4)21-11-12-32(16-21)23-10-9-20(14-29-23)33-15-18-13-22(30-24(18)25(33)34)17-5-7-19(28)8-6-17/h5-10,13-14,21-22H,11-12,15-16H2,1-4H3
• InChIKey: YJQFPCGWNGSRNF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 78.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67354591) is tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N3CC4=CC(c5ccc(Cl)cc5)N=C4C3=O)cn2)C1.

What is the InChIKey of tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is YJQFPCGWNGSRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-27(2,3)36-26(35)31(4)21-11-12-32(16-21)23-10-9-20(14-29-23)33-15-18-13-22(30-24(18)25(33)34)17-5-7-19(28)8-6-17/h5-10,13-14,21-22H,11-12,15-16H2,1-4H3.

What are the key properties of tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?

tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 508.02 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[2-(4-chlorophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-b]pyrrol-5-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67354591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).