[3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone

C34H40N4O3 — CID 68903817

About [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone

[3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 68903817) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 68903817
• Molecular Formula: C34H40N4O3
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.31
• IUPAC Name: [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone
• SMILES: CCN1CCCC1COc1ccc2cc(-c3nn([C@@H]4CCCCO4)c4ccc(C(=O)N5CCCC5)cc34)ccc2c1
• InChI: InChI=1S/C34H40N4O3/c1-2-36-18-7-8-28(36)23-41-29-14-12-24-20-26(11-10-25(24)21-29)33-30-22-27(34(39)37-16-4-5-17-37)13-15-31(30)38(35-33)32-9-3-6-19-40-32/h10-15,20-22,28,32H,2-9,16-19,23H2,1H3/t28?,32-/m0/s1
• InChIKey: LOOBFGBMVPLYAK-YYMSGCCCSA-N
• XLogP: 6.65
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone (CID 68903817) is [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone is CCN1CCCC1COc1ccc2cc(-c3nn([C@@H]4CCCCO4)c4ccc(C(=O)N5CCCC5)cc34)ccc2c1.

What is the InChIKey of [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is LOOBFGBMVPLYAK-YYMSGCCCSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-2-36-18-7-8-28(36)23-41-29-14-12-24-20-26(11-10-25(24)21-29)33-30-22-27(34(39)37-16-4-5-17-37)13-15-31(30)38(35-33)32-9-3-6-19-40-32/h10-15,20-22,28,32H,2-9,16-19,23H2,1H3/t28?,32-/m0/s1.

What are the key properties of [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone?

[3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 552.72 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[(1-ethylpyrrolidin-2-yl)methoxy]naphthalen-2-yl]-1-[(2S)-oxan-2-yl]indazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 68903817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).