3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid

C42H45Cl2N5O6 — CID 146297429

About 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid

3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 146297429) has the molecular formula C42H45Cl2N5O6 and a molecular weight of 786.76 g/mol. Its IUPAC name is 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid
• PubChem CID: 146297429
• Molecular Formula: C42H45Cl2N5O6
• Molecular Weight: 786.76 g/mol
• Exact Mass: 785.27
• IUPAC Name: 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5CCC(C(=O)O)(C5)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C42H45Cl2N5O6/c1-53-38-25(19-45-20-27-10-14-36(50)46-27)9-12-34(47-38)32-8-4-7-31(37(32)44)28-5-3-6-30-29(28)11-13-35(30)55-40-33(43)17-26(39(48-40)54-2)22-49-21-24-15-16-42(18-24,23-49)41(51)52/h3-9,12,17,24,27,35,45H,10-11,13-16,18-23H2,1-2H3,(H,46,50)(H,51,52)/t24?,27-,35-,42?/m0/s1
• InChIKey: DYZUXBNGKMGYRU-XDMIMEJGSA-N
• XLogP: 7.26
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.76
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid?

The IUPAC name of 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid (CID 146297429) is 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid.

What is the SMILES notation for 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid?

The canonical SMILES for 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5CCC(C(=O)O)(C5)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid?

The InChIKey is DYZUXBNGKMGYRU-XDMIMEJGSA-N. The full InChI is InChI=1S/C42H45Cl2N5O6/c1-53-38-25(19-45-20-27-10-14-36(50)46-27)9-12-34(47-38)32-8-4-7-31(37(32)44)28-5-3-6-30-29(28)11-13-35(30)55-40-33(43)17-26(39(48-40)54-2)22-49-21-24-15-16-42(18-24,23-49)41(51)52/h3-9,12,17,24,27,35,45H,10-11,13-16,18-23H2,1-2H3,(H,46,50)(H,51,52)/t24?,27-,35-,42?/m0/s1.

What are the key properties of 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid?

3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 786.76 g/mol, XLogP of 7.26, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 146297429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).