[4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate

C30H34ClN5O5 — CID 46213620

About [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate

[4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate (PubChem CID 46213620) has the molecular formula C30H34ClN5O5 and a molecular weight of 580.09 g/mol. Its IUPAC name is [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate
• PubChem CID: 46213620
• Molecular Formula: C30H34ClN5O5
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.22
• IUPAC Name: [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(Cl)cc1NC(=O)CN1CCc2nc3ccccc3c(C(=O)N3CCN(CCO)CC3)c2C1
• InChI: InChI=1S/C30H34ClN5O5/c1-20(38)41-19-21-6-7-22(31)16-27(21)33-28(39)18-35-9-8-26-24(17-35)29(23-4-2-3-5-25(23)32-26)30(40)36-12-10-34(11-13-36)14-15-37/h2-7,16,37H,8-15,17-19H2,1H3,(H,33,39)
• InChIKey: DRVFOELKEBXAFW-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate (CID 46213620) is [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(Cl)cc1NC(=O)CN1CCc2nc3ccccc3c(C(=O)N3CCN(CCO)CC3)c2C1.

What is the InChIKey of [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate?

The InChIKey is DRVFOELKEBXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O5/c1-20(38)41-19-21-6-7-22(31)16-27(21)33-28(39)18-35-9-8-26-24(17-35)29(23-4-2-3-5-25(23)32-26)30(40)36-12-10-34(11-13-36)14-15-37/h2-7,16,37H,8-15,17-19H2,1H3,(H,33,39).

What are the key properties of [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate?

[4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate has a molecular weight of 580.09 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 46213620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).