6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane

C26H32ClN5O3 — CID 169122823

About 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane

6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane (PubChem CID 169122823) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane
• PubChem CID: 169122823
• Molecular Formula: C26H32ClN5O3
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.22
• IUPAC Name: 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane
• SMILES: CC.CC(C)Oc1ccnc(CC2(O)CCN(c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)c1
• InChI: InChI=1S/C24H26ClN5O3.C2H6/c1-15(2)33-17-6-9-27-16(12-17)13-24(32)7-10-30(11-8-24)22-18(14-26)23(31)29(3)19-4-5-20(25)28-21(19)22;1-2/h4-6,9,12,15,32H,7-8,10-11,13H2,1-3H3;1-2H3
• InChIKey: UMTBYGHMTGGIGC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 104.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane?

The IUPAC name of 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane (CID 169122823) is 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane.

What is the SMILES notation for 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane?

The canonical SMILES for 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane is CC.CC(C)Oc1ccnc(CC2(O)CCN(c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)c1.

What is the InChIKey of 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane?

The InChIKey is UMTBYGHMTGGIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3.C2H6/c1-15(2)33-17-6-9-27-16(12-17)13-24(32)7-10-30(11-8-24)22-18(14-26)23(31)29(3)19-4-5-20(25)28-21(19)22;1-2/h4-6,9,12,15,32H,7-8,10-11,13H2,1-3H3;1-2H3.

What are the key properties of 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane?

6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane has a molecular weight of 498.03 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-hydroxy-4-[(4-propan-2-yloxy-2-pyridinyl)methyl]piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;ethane is sourced from PubChem (CID 169122823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).