3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile

C29H28N4O3 — CID 68904120

About 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile

3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile (PubChem CID 68904120) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile
• PubChem CID: 68904120
• Molecular Formula: C29H28N4O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.22
• IUPAC Name: 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile
• SMILES: CN1C(=O)CCC1COc1ccc2cc(-c3nn(C4CCCCO4)c4ccc(C#N)cc34)ccc2c1
• InChI: InChI=1S/C29H28N4O3/c1-32-23(9-12-27(32)34)18-36-24-10-8-20-15-22(7-6-21(20)16-24)29-25-14-19(17-30)5-11-26(25)33(31-29)28-4-2-3-13-35-28/h5-8,10-11,14-16,23,28H,2-4,9,12-13,18H2,1H3
• InChIKey: XBKCYPKETDSULE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 80.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?

The IUPAC name of 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile (CID 68904120) is 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile.

What is the SMILES notation for 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?

The canonical SMILES for 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile is CN1C(=O)CCC1COc1ccc2cc(-c3nn(C4CCCCO4)c4ccc(C#N)cc34)ccc2c1.

What is the InChIKey of 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?

The InChIKey is XBKCYPKETDSULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-32-23(9-12-27(32)34)18-36-24-10-8-20-15-22(7-6-21(20)16-24)29-25-14-19(17-30)5-11-26(25)33(31-29)28-4-2-3-13-35-28/h5-8,10-11,14-16,23,28H,2-4,9,12-13,18H2,1H3.

What are the key properties of 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?

3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile has a molecular weight of 480.57 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile is sourced from PubChem (CID 68904120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).