1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C38H37Cl2N7O3 — CID 171854655

About 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171854655) has the molecular formula C38H37Cl2N7O3 and a molecular weight of 710.67 g/mol. Its IUPAC name is 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171854655
• Molecular Formula: C38H37Cl2N7O3
• Molecular Weight: 710.67 g/mol
• Exact Mass: 709.23
• IUPAC Name: 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1ncc(-c2cccc(-c3ccnc(-c4cnc5cc(CNC[C@@H]6CCC(=O)N6)ccc5c4)c3Cl)c2Cl)cc1CNCN1CCCC1=O
• InChI: InChI=1S/C38H37Cl2N7O3/c1-50-38-27(18-42-22-47-13-3-6-34(47)49)16-25(19-45-38)29-4-2-5-30(35(29)39)31-11-12-43-37(36(31)40)26-15-24-8-7-23(14-32(24)44-20-26)17-41-21-28-9-10-33(48)46-28/h2,4-5,7-8,11-12,14-16,19-20,28,41-42H,3,6,9-10,13,17-18,21-22H2,1H3,(H,46,48)/t28-/m0/s1
• InChIKey: UBVFUMKPRPPXMM-NDEPHWFRSA-N
• XLogP: 6.38
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.67
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171854655) is 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1ncc(-c2cccc(-c3ccnc(-c4cnc5cc(CNC[C@@H]6CCC(=O)N6)ccc5c4)c3Cl)c2Cl)cc1CNCN1CCCC1=O.

What is the InChIKey of 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is UBVFUMKPRPPXMM-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H37Cl2N7O3/c1-50-38-27(18-42-22-47-13-3-6-34(47)49)16-25(19-45-38)29-4-2-5-30(35(29)39)31-11-12-43-37(36(31)40)26-15-24-8-7-23(14-32(24)44-20-26)17-41-21-28-9-10-33(48)46-28/h2,4-5,7-8,11-12,14-16,19-20,28,41-42H,3,6,9-10,13,17-18,21-22H2,1H3,(H,46,48)/t28-/m0/s1.

What are the key properties of 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 710.67 g/mol, XLogP of 6.38, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[5-[2-chloro-3-[3-chloro-2-[7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-3-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171854655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).