tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C42H47Cl2N7O6 — CID 175802848

About tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 175802848) has the molecular formula C42H47Cl2N7O6 and a molecular weight of 816.79 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 175802848
• Molecular Formula: C42H47Cl2N7O6
• Molecular Weight: 816.79 g/mol
• Exact Mass: 815.30
• IUPAC Name: tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CNC6CC(C)(O)C6)cn5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H47Cl2N7O6/c1-41(2,3)57-40(53)51(22-26-11-13-34(52)47-26)20-24-10-12-32(49-39(24)56-6)31-9-7-8-29(35(31)43)30-14-15-45-37(36(30)44)25-16-33(55-5)38-48-28(23-50(38)21-25)19-46-27-17-42(4,54)18-27/h7-10,12,14-16,21,23,26-27,46,54H,11,13,17-20,22H2,1-6H3,(H,47,52)/t26-,27?,42?/m0/s1
• InChIKey: JFUPCOUPFHLLGN-ORPCIKARSA-N
• XLogP: 7.47
• TPSA: 152.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.79
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 175802848) is tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CNC6CC(C)(O)C6)cn5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is JFUPCOUPFHLLGN-ORPCIKARSA-N. The full InChI is InChI=1S/C42H47Cl2N7O6/c1-41(2,3)57-40(53)51(22-26-11-13-34(52)47-26)20-24-10-12-32(49-39(24)56-6)31-9-7-8-29(35(31)43)30-14-15-45-37(36(30)44)25-16-33(55-5)38-48-28(23-50(38)21-25)19-46-27-17-42(4,54)18-27/h7-10,12,14-16,21,23,26-27,46,54H,11,13,17-20,22H2,1-6H3,(H,47,52)/t26-,27?,42?/m0/s1.

What are the key properties of tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 816.79 g/mol, XLogP of 7.47, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-8-methoxyimidazo[1,2-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 175802848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).