(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C36H36Cl2N6O3 — CID 166693376

About (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166693376) has the molecular formula C36H36Cl2N6O3 and a molecular weight of 671.63 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 166693376
• Molecular Formula: C36H36Cl2N6O3
• Molecular Weight: 671.63 g/mol
• Exact Mass: 670.22
• IUPAC Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5ncc(CNCC(C)O)cc5cn4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C36H36Cl2N6O3/c1-21(45)15-39-16-22-13-24-19-42-32(14-31(24)41-17-22)29-8-4-6-27(35(29)38)26-5-3-7-28(34(26)37)30-11-9-23(36(44-30)47-2)18-40-20-25-10-12-33(46)43-25/h3-9,11,13-14,17,19,21,25,39-40,45H,10,12,15-16,18,20H2,1-2H3,(H,43,46)/t21?,25-/m0/s1
• InChIKey: WUNITVIXQBDIRL-QBGQUKIHSA-N
• XLogP: 6.18
• TPSA: 121.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.63
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 166693376) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cc5ncc(CNCC(C)O)cc5cn4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is WUNITVIXQBDIRL-QBGQUKIHSA-N. The full InChI is InChI=1S/C36H36Cl2N6O3/c1-21(45)15-39-16-22-13-24-19-42-32(14-31(24)41-17-22)29-8-4-6-27(35(29)38)26-5-3-7-28(34(26)37)30-11-9-23(36(44-30)47-2)18-40-20-25-10-12-33(46)43-25/h3-9,11,13-14,17,19,21,25,39-40,45H,10,12,15-16,18,20H2,1-2H3,(H,43,46)/t21?,25-/m0/s1.

What are the key properties of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 671.63 g/mol, XLogP of 6.18, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-hydroxypropylamino)methyl]-1,6-naphthyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166693376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).