2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one

C57H64Cl2N12O3 — CID 174712373

About 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one

2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one (PubChem CID 174712373) has the molecular formula C57H64Cl2N12O3 and a molecular weight of 1036.13 g/mol. Its IUPAC name is 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one
• PubChem CID: 174712373
• Molecular Formula: C57H64Cl2N12O3
• Molecular Weight: 1036.13 g/mol
• Exact Mass: 1034.46
• IUPAC Name: 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one
• SMILES: O=C(C(CN1CCN(c2cc[nH]c3cnc4nccc4c23)CC1)N1CCCC(COc2ccc(Cl)cc2)C1)C(CN1CCN(c2cc[nH]c3cnc4nccc4c23)CC1)N1CCCC(COc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C57H64Cl2N12O3/c58-41-5-9-43(10-6-41)73-37-39-3-1-21-70(33-39)51(35-66-23-27-68(28-24-66)49-15-19-60-47-31-64-56-45(53(47)49)13-17-62-56)55(72)52(71-22-2-4-40(34-71)38-74-44-11-7-42(59)8-12-44)36-67-25-29-69(30-26-67)50-16-20-61-48-32-65-57-46(54(48)50)14-18-63-57/h5-20,31-32,39-40,51-52,60-61H,1-4,21-30,33-38H2
• InChIKey: GZSJSKRIGICGBF-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 138.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.13
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one?

The IUPAC name of 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one (CID 174712373) is 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one.

What is the SMILES notation for 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one?

The canonical SMILES for 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one is O=C(C(CN1CCN(c2cc[nH]c3cnc4nccc4c23)CC1)N1CCCC(COc2ccc(Cl)cc2)C1)C(CN1CCN(c2cc[nH]c3cnc4nccc4c23)CC1)N1CCCC(COc2ccc(Cl)cc2)C1.

What is the InChIKey of 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one?

The InChIKey is GZSJSKRIGICGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64Cl2N12O3/c58-41-5-9-43(10-6-41)73-37-39-3-1-21-70(33-39)51(35-66-23-27-68(28-24-66)49-15-19-60-47-31-64-56-45(53(47)49)13-17-62-56)55(72)52(71-22-2-4-40(34-71)38-74-44-11-7-42(59)8-12-44)36-67-25-29-69(30-26-67)50-16-20-61-48-32-65-57-46(54(48)50)14-18-63-57/h5-20,31-32,39-40,51-52,60-61H,1-4,21-30,33-38H2.

What are the key properties of 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one?

2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one has a molecular weight of 1036.13 g/mol, XLogP of 8.67, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-1,5-bis[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 174712373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).