tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C30H30Cl3N5O4 — CID 170696557

About tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 170696557) has the molecular formula C30H30Cl3N5O4 and a molecular weight of 630.96 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 170696557
• Molecular Formula: C30H30Cl3N5O4
• Molecular Weight: 630.96 g/mol
• Exact Mass: 629.14
• IUPAC Name: tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCN1Cc2cc(-c3cccc(-c4ccnc(Cl)c4Cl)c3Cl)ncc2C1=O)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C30H30Cl3N5O4/c1-30(2,3)42-29(41)38(16-18-7-8-24(39)36-18)12-11-37-15-17-13-23(35-14-22(17)28(37)40)21-6-4-5-19(25(21)31)20-9-10-34-27(33)26(20)32/h4-6,9-10,13-14,18H,7-8,11-12,15-16H2,1-3H3,(H,36,39)/t18-/m0/s1
• InChIKey: POEYIECCIBTCIS-SFHVURJKSA-N
• XLogP: 6.24
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.96
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 170696557) is tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(CCN1Cc2cc(-c3cccc(-c4ccnc(Cl)c4Cl)c3Cl)ncc2C1=O)C[C@@H]1CCC(=O)N1.

What is the InChIKey of tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is POEYIECCIBTCIS-SFHVURJKSA-N. The full InChI is InChI=1S/C30H30Cl3N5O4/c1-30(2,3)42-29(41)38(16-18-7-8-24(39)36-18)12-11-37-15-17-13-23(35-14-22(17)28(37)40)21-6-4-5-19(25(21)31)20-9-10-34-27(33)26(20)32/h4-6,9-10,13-14,18H,7-8,11-12,15-16H2,1-3H3,(H,36,39)/t18-/m0/s1.

What are the key properties of tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 630.96 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 170696557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).