[4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone

C31H38BrN5O2 — CID 73003077

About [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone

[4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone (PubChem CID 73003077) has the molecular formula C31H38BrN5O2 and a molecular weight of 592.58 g/mol. Its IUPAC name is [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone
• PubChem CID: 73003077
• Molecular Formula: C31H38BrN5O2
• Molecular Weight: 592.58 g/mol
• Exact Mass: 591.22
• IUPAC Name: [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone
• SMILES: CCOC1Cc2cc(Br)ccc2C1N1CCN(C2(C)CCN(C(=O)c3ccnc4ncccc34)CC2)CC1C
• InChI: InChI=1S/C31H38BrN5O2/c1-4-39-27-19-22-18-23(32)7-8-24(22)28(27)37-17-16-36(20-21(37)2)31(3)10-14-35(15-11-31)30(38)26-9-13-34-29-25(26)6-5-12-33-29/h5-9,12-13,18,21,27-28H,4,10-11,14-17,19-20H2,1-3H3
• InChIKey: DZQIWHOPBLPYBS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone?

The IUPAC name of [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone (CID 73003077) is [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone.

What is the SMILES notation for [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone?

The canonical SMILES for [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone is CCOC1Cc2cc(Br)ccc2C1N1CCN(C2(C)CCN(C(=O)c3ccnc4ncccc34)CC2)CC1C.

What is the InChIKey of [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone?

The InChIKey is DZQIWHOPBLPYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN5O2/c1-4-39-27-19-22-18-23(32)7-8-24(22)28(27)37-17-16-36(20-21(37)2)31(3)10-14-35(15-11-31)30(38)26-9-13-34-29-25(26)6-5-12-33-29/h5-9,12-13,18,21,27-28H,4,10-11,14-17,19-20H2,1-3H3.

What are the key properties of [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone?

[4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone has a molecular weight of 592.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone is sourced from PubChem (CID 73003077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).