1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol

C40H42Cl2N6O3 — CID 170389412

About 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol

1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol (PubChem CID 170389412) has the molecular formula C40H42Cl2N6O3 and a molecular weight of 725.72 g/mol. Its IUPAC name is 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol
• PubChem CID: 170389412
• Molecular Formula: C40H42Cl2N6O3
• Molecular Weight: 725.72 g/mol
• Exact Mass: 724.27
• IUPAC Name: 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](C)C7)cnc56)c4Cl)cccc32)c(Cl)cc1CN1CCC(O)C1
• InChI: InChI=1S/C40H42Cl2N6O3/c1-24-12-15-47(20-24)21-25-17-26-11-14-43-38(37(26)44-19-25)45-34-8-4-7-32(36(34)42)29-5-3-6-31-30(29)9-10-35(31)51-40-33(41)18-27(39(46-40)50-2)22-48-16-13-28(49)23-48/h3-8,11,14,17-19,24,28,35,49H,9-10,12-13,15-16,20-23H2,1-2H3,(H,43,45)/t24-,28?,35+/m1/s1
• InChIKey: KJPXVZOHVSAWBY-KALQVWAESA-N
• XLogP: 8.23
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.72
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?

The IUPAC name of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol (CID 170389412) is 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?

The canonical SMILES for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol is COc1nc(O[C@H]2CCc3c(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](C)C7)cnc56)c4Cl)cccc32)c(Cl)cc1CN1CCC(O)C1.

What is the InChIKey of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?

The InChIKey is KJPXVZOHVSAWBY-KALQVWAESA-N. The full InChI is InChI=1S/C40H42Cl2N6O3/c1-24-12-15-47(20-24)21-25-17-26-11-14-43-38(37(26)44-19-25)45-34-8-4-7-32(36(34)42)29-5-3-6-31-30(29)9-10-35(31)51-40-33(41)18-27(39(46-40)50-2)22-48-16-13-28(49)23-48/h3-8,11,14,17-19,24,28,35,49H,9-10,12-13,15-16,20-23H2,1-2H3,(H,43,45)/t24-,28?,35+/m1/s1.

What are the key properties of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?

1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol has a molecular weight of 725.72 g/mol, XLogP of 8.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 170389412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).