7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one

C54H48Cl2N10O2 — CID 155170893

IUPAC7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one
SMILESCc1cc(-c2cc3c(=O)c(NCCN4CCN(C)CC4)c[nH]c3nc2-c2cccc(Cc3cc(-c4cc5c(=O)c(NCc6ccccc6)c[nH]c5nc4-c4ccccc4)cc(Cl)n3)c2)cc(Cl)n1
InChIInChI=1S/C54H48Cl2N10O2/c1-33-22-38(26-47(55)61-33)41-28-43-51(67)45(57-16-17-66-20-18-65(2)19-21-66)31-59-54(43)64-50(41)37-15-9-12-35(23-37)24-40-25-39(27-48(56)62-40)42-29-44-52(68)46(58-30-34-10-5-3-6-11-34)32-60-53(44)63-49(42)36-13-7-4-8-14-36/h3-15,22-23,25-29,31-32,57-58H,16-21,24,30H2,1-2H3,(H,59,64,67)(H,60,63,68)
InChIKeyKDSQHCNQBCBAQC-UHFFFAOYSA-N
MW939.95 g/mol
LogP10.10
Rot. Bonds13

About 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one

7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one (PubChem CID 155170893) has the molecular formula C54H48Cl2N10O2 and a molecular weight of 939.95 g/mol. Its IUPAC name is 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one
PubChem CID155170893
Molecular FormulaC54H48Cl2N10O2
Molecular Weight939.95 g/mol
Exact Mass938.33
IUPAC Name7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one
SMILESCc1cc(-c2cc3c(=O)c(NCCN4CCN(C)CC4)c[nH]c3nc2-c2cccc(Cc3cc(-c4cc5c(=O)c(NCc6ccccc6)c[nH]c5nc4-c4ccccc4)cc(Cl)n3)c2)cc(Cl)n1
InChIInChI=1S/C54H48Cl2N10O2/c1-33-22-38(26-47(55)61-33)41-28-43-51(67)45(57-16-17-66-20-18-65(2)19-21-66)31-59-54(43)64-50(41)37-15-9-12-35(23-37)24-40-25-39(27-48(56)62-40)42-29-44-52(68)46(58-30-34-10-5-3-6-11-34)32-60-53(44)63-49(42)36-13-7-4-8-14-36/h3-15,22-23,25-29,31-32,57-58H,16-21,24,30H2,1-2H3,(H,59,64,67)(H,60,63,68)
InChIKeyKDSQHCNQBCBAQC-UHFFFAOYSA-N
XLogP10.10
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.95
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one?
The IUPAC name of 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one (CID 155170893) is 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one is Cc1cc(-c2cc3c(=O)c(NCCN4CCN(C)CC4)c[nH]c3nc2-c2cccc(Cc3cc(-c4cc5c(=O)c(NCc6ccccc6)c[nH]c5nc4-c4ccccc4)cc(Cl)n3)c2)cc(Cl)n1.
What is the InChIKey of 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one?
The InChIKey is KDSQHCNQBCBAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48Cl2N10O2/c1-33-22-38(26-47(55)61-33)41-28-43-51(67)45(57-16-17-66-20-18-65(2)19-21-66)31-59-54(43)64-50(41)37-15-9-12-35(23-37)24-40-25-39(27-48(56)62-40)42-29-44-52(68)46(58-30-34-10-5-3-6-11-34)32-60-53(44)63-49(42)36-13-7-4-8-14-36/h3-15,22-23,25-29,31-32,57-58H,16-21,24,30H2,1-2H3,(H,59,64,67)(H,60,63,68).
What are the key properties of 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one?
7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one has a molecular weight of 939.95 g/mol, XLogP of 10.10, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-[6-(benzylamino)-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-6-chloro-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 155170893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).