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

C53H52Cl2N8O2 — CID 155170991

IUPAC7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one
SMILESCCCC(CC)Cc1cc(=O)c2cc(-c3cc(C)nc(Cl)c3)c(-c3cccc(Cc4cc(-c5cc6c(=O)c(CN7CCN(C)CC7)c[nH]c6nc5-c5ccccc5)cc(Cl)n4)c3)nc2[nH]1
InChIInChI=1S/C53H52Cl2N8O2/c1-5-11-33(6-2)22-41-27-46(64)44-28-42(37-20-32(3)57-47(54)25-37)50(61-53(44)59-41)36-15-10-12-34(21-36)23-40-24-38(26-48(55)58-40)43-29-45-51(65)39(31-63-18-16-62(4)17-19-63)30-56-52(45)60-49(43)35-13-8-7-9-14-35/h7-10,12-15,20-21,24-30,33H,5-6,11,16-19,22-23,31H2,1-4H3,(H,56,60,65)(H,59,61,64)
InChIKeyKJJCULUSVHXWSK-UHFFFAOYSA-N
MW903.96 g/mol
LogP10.94
Rot. Bonds13

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

7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one (PubChem CID 155170991) has the molecular formula C53H52Cl2N8O2 and a molecular weight of 903.96 g/mol. Its IUPAC name is 7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one
PubChem CID155170991
Molecular FormulaC53H52Cl2N8O2
Molecular Weight903.96 g/mol
Exact Mass902.36
IUPAC Name7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one
SMILESCCCC(CC)Cc1cc(=O)c2cc(-c3cc(C)nc(Cl)c3)c(-c3cccc(Cc4cc(-c5cc6c(=O)c(CN7CCN(C)CC7)c[nH]c6nc5-c5ccccc5)cc(Cl)n4)c3)nc2[nH]1
InChIInChI=1S/C53H52Cl2N8O2/c1-5-11-33(6-2)22-41-27-46(64)44-28-42(37-20-32(3)57-47(54)25-37)50(61-53(44)59-41)36-15-10-12-34(21-36)23-40-24-38(26-48(55)58-40)43-29-45-51(65)39(31-63-18-16-62(4)17-19-63)30-56-52(45)60-49(43)35-13-8-7-9-14-35/h7-10,12-15,20-21,24-30,33H,5-6,11,16-19,22-23,31H2,1-4H3,(H,56,60,65)(H,59,61,64)
InChIKeyKJJCULUSVHXWSK-UHFFFAOYSA-N
XLogP10.94
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.96
LogP ≤ 510.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one (CID 155170991) is 7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one is CCCC(CC)Cc1cc(=O)c2cc(-c3cc(C)nc(Cl)c3)c(-c3cccc(Cc4cc(-c5cc6c(=O)c(CN7CCN(C)CC7)c[nH]c6nc5-c5ccccc5)cc(Cl)n4)c3)nc2[nH]1.
What is the InChIKey of 7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one?
The InChIKey is KJJCULUSVHXWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52Cl2N8O2/c1-5-11-33(6-2)22-41-27-46(64)44-28-42(37-20-32(3)57-47(54)25-37)50(61-53(44)59-41)36-15-10-12-34(21-36)23-40-24-38(26-48(55)58-40)43-29-45-51(65)39(31-63-18-16-62(4)17-19-63)30-56-52(45)60-49(43)35-13-8-7-9-14-35/h7-10,12-15,20-21,24-30,33H,5-6,11,16-19,22-23,31H2,1-4H3,(H,56,60,65)(H,59,61,64).
What are the key properties of 7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one?
7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one has a molecular weight of 903.96 g/mol, XLogP of 10.94, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[6-chloro-4-[6-[(4-methylpiperazin-1-yl)methyl]-5-oxo-2-phenyl-8H-1,8-naphthyridin-3-yl]-2-pyridinyl]methyl]phenyl]-6-(2-chloro-6-methyl-4-pyridinyl)-2-(2-ethylpentyl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 155170991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).