tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate

C26H30ClN5O5 — CID 163298561

About tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate (PubChem CID 163298561) has the molecular formula C26H30ClN5O5 and a molecular weight of 528.01 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate
• PubChem CID: 163298561
• Molecular Formula: C26H30ClN5O5
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.19
• IUPAC Name: tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2OCCNC(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C26H30ClN5O5/c1-26(2,3)37-25(34)30-12-13-36-19-14-28-10-8-15(19)21-22(20-17(31-21)9-11-29-24(20)33)32-18-7-5-6-16(27)23(18)35-4/h5-8,10,14,31-32H,9,11-13H2,1-4H3,(H,29,33)(H,30,34)
• InChIKey: FMMNBXLDWWUWME-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 126.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate (CID 163298561) is tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate is COc1c(Cl)cccc1Nc1c(-c2ccncc2OCCNC(=O)OC(C)(C)C)[nH]c2c1C(=O)NCC2.

What is the InChIKey of tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate?

The InChIKey is FMMNBXLDWWUWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O5/c1-26(2,3)37-25(34)30-12-13-36-19-14-28-10-8-15(19)21-22(20-17(31-21)9-11-29-24(20)33)32-18-7-5-6-16(27)23(18)35-4/h5-8,10,14,31-32H,9,11-13H2,1-4H3,(H,29,33)(H,30,34).

What are the key properties of tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate?

tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 528.01 g/mol, XLogP of 4.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 163298561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).