1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one

C40H38Cl2N6O4 — CID 146250876

IUPAC1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCn5ccccc5=O)c(OC)n4)c3Cl)c2Cl)ccc1CNCCn1ccccc1=O
InChIInChI=1S/C40H38Cl2N6O4/c1-51-39-27(25-43-19-23-47-21-5-3-13-35(47)49)15-17-33(45-39)31-11-7-9-29(37(31)41)30-10-8-12-32(38(30)42)34-18-16-28(40(46-34)52-2)26-44-20-24-48-22-6-4-14-36(48)50/h3-18,21-22,43-44H,19-20,23-26H2,1-2H3
InChIKeyNSQHEUXHVZRWMX-UHFFFAOYSA-N
MW737.69 g/mol
LogP6.70
Rot. Bonds15

About 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one

1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one (PubChem CID 146250876) has the molecular formula C40H38Cl2N6O4 and a molecular weight of 737.69 g/mol. Its IUPAC name is 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one
PubChem CID146250876
Molecular FormulaC40H38Cl2N6O4
Molecular Weight737.69 g/mol
Exact Mass736.23
IUPAC Name1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCn5ccccc5=O)c(OC)n4)c3Cl)c2Cl)ccc1CNCCn1ccccc1=O
InChIInChI=1S/C40H38Cl2N6O4/c1-51-39-27(25-43-19-23-47-21-5-3-13-35(47)49)15-17-33(45-39)31-11-7-9-29(37(31)41)30-10-8-12-32(38(30)42)34-18-16-28(40(46-34)52-2)26-44-20-24-48-22-6-4-14-36(48)50/h3-18,21-22,43-44H,19-20,23-26H2,1-2H3
InChIKeyNSQHEUXHVZRWMX-UHFFFAOYSA-N
XLogP6.70
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.69
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one (CID 146250876) is 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCn5ccccc5=O)c(OC)n4)c3Cl)c2Cl)ccc1CNCCn1ccccc1=O.
What is the InChIKey of 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one?
The InChIKey is NSQHEUXHVZRWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38Cl2N6O4/c1-51-39-27(25-43-19-23-47-21-5-3-13-35(47)49)15-17-33(45-39)31-11-7-9-29(37(31)41)30-10-8-12-32(38(30)42)34-18-16-28(40(46-34)52-2)26-44-20-24-48-22-6-4-14-36(48)50/h3-18,21-22,43-44H,19-20,23-26H2,1-2H3.
What are the key properties of 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one?
1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one has a molecular weight of 737.69 g/mol, XLogP of 6.70, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[2-(2-oxo-1-pyridinyl)ethylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethyl]pyridin-2-one is sourced from PubChem (CID 146250876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).