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

C29H32ClN5O5 — CID 58440627

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

methyl 4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]benzoate (PubChem CID 58440627) has the molecular formula C29H32ClN5O5 and a molecular weight of 566.06 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]benzoate
• PubChem CID: 58440627
• Molecular Formula: C29H32ClN5O5
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.21
• IUPAC Name: methyl 4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(Cl)cc1NC(=O)CN1CCc2nc3ccccc3c(C(=O)N3CCN(CCO)CC3)c2C1
• InChI: InChI=1S/C29H32ClN5O5/c1-40-29(39)21-7-6-19(30)16-25(21)32-26(37)18-34-9-8-24-22(17-34)27(20-4-2-3-5-23(20)31-24)28(38)35-12-10-33(11-13-35)14-15-36/h2-7,16,36H,8-15,17-18H2,1H3,(H,32,37)
• InChIKey: RGKSOEUUICDKKZ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.06
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]benzoate (CID 58440627) is methyl 4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)CN1CCc2nc3ccccc3c(C(=O)N3CCN(CCO)CC3)c2C1.

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

The InChIKey is RGKSOEUUICDKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O5/c1-40-29(39)21-7-6-19(30)16-25(21)32-26(37)18-34-9-8-24-22(17-34)27(20-4-2-3-5-23(20)31-24)28(38)35-12-10-33(11-13-35)14-15-36/h2-7,16,36H,8-15,17-18H2,1H3,(H,32,37).

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

methyl 4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]benzoate has a molecular weight of 566.06 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-2-[[2-[10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 58440627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).