3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide

C40H44ClN7O6 — CID 175608183

About 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide

3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide (PubChem CID 175608183) has the molecular formula C40H44ClN7O6 and a molecular weight of 754.29 g/mol. Its IUPAC name is 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide
• PubChem CID: 175608183
• Molecular Formula: C40H44ClN7O6
• Molecular Weight: 754.29 g/mol
• Exact Mass: 753.30
• IUPAC Name: 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNCC6CCC(=O)N6)cn5)c4OC)cccc32)c(Cl)cc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C40H44ClN7O6/c1-52-37-30(7-4-8-31(37)38(51)47-34-14-9-23(19-44-34)18-42-21-25-10-15-35(49)45-25)27-5-3-6-29-28(27)12-13-33(29)54-40-32(41)17-24(39(48-40)53-2)20-43-22-26-11-16-36(50)46-26/h3-9,14,17,19,25-26,33,42-43H,10-13,15-16,18,20-22H2,1-2H3,(H,45,49)(H,46,50)(H,44,47,51)/t25?,26?,33-/m0/s1
• InChIKey: IPEMILHQSSZNNP-QEIIMIKQSA-N
• XLogP: 4.87
• TPSA: 164.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.29
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide?

The IUPAC name of 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide (CID 175608183) is 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide.

What is the SMILES notation for 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide?

The canonical SMILES for 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide is COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNCC6CCC(=O)N6)cn5)c4OC)cccc32)c(Cl)cc1CNCC1CCC(=O)N1.

What is the InChIKey of 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide?

The InChIKey is IPEMILHQSSZNNP-QEIIMIKQSA-N. The full InChI is InChI=1S/C40H44ClN7O6/c1-52-37-30(7-4-8-31(37)38(51)47-34-14-9-23(19-44-34)18-42-21-25-10-15-35(49)45-25)27-5-3-6-29-28(27)12-13-33(29)54-40-32(41)17-24(39(48-40)53-2)20-43-22-26-11-16-36(50)46-26/h3-9,14,17,19,25-26,33,42-43H,10-13,15-16,18,20-22H2,1-2H3,(H,45,49)(H,46,50)(H,44,47,51)/t25?,26?,33-/m0/s1.

What are the key properties of 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide?

3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide has a molecular weight of 754.29 g/mol, XLogP of 4.87, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[[3-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methoxy-N-[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 175608183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).