1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one

C40H42Cl2N6O4 — CID 146206653

IUPAC1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC(N6CCCC6=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(N2CCCC2=O)C1
InChIInChI=1S/C40H42Cl2N6O4/c1-51-39-25(19-45-21-27(22-45)47-17-5-11-35(47)49)13-15-33(43-39)31-9-3-7-29(37(31)41)30-8-4-10-32(38(30)42)34-16-14-26(40(44-34)52-2)20-46-23-28(24-46)48-18-6-12-36(48)50/h3-4,7-10,13-16,27-28H,5-6,11-12,17-24H2,1-2H3
InChIKeyLUDZTNMGPDGPJP-UHFFFAOYSA-N
MW741.72 g/mol
LogP6.41
Rot. Bonds11

About 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one

1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one (PubChem CID 146206653) has the molecular formula C40H42Cl2N6O4 and a molecular weight of 741.72 g/mol. Its IUPAC name is 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one
PubChem CID146206653
Molecular FormulaC40H42Cl2N6O4
Molecular Weight741.72 g/mol
Exact Mass740.26
IUPAC Name1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC(N6CCCC6=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(N2CCCC2=O)C1
InChIInChI=1S/C40H42Cl2N6O4/c1-51-39-25(19-45-21-27(22-45)47-17-5-11-35(47)49)13-15-33(43-39)31-9-3-7-29(37(31)41)30-8-4-10-32(38(30)42)34-16-14-26(40(44-34)52-2)20-46-23-28(24-46)48-18-6-12-36(48)50/h3-4,7-10,13-16,27-28H,5-6,11-12,17-24H2,1-2H3
InChIKeyLUDZTNMGPDGPJP-UHFFFAOYSA-N
XLogP6.41
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.72
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one (CID 146206653) is 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC(N6CCCC6=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(N2CCCC2=O)C1.
What is the InChIKey of 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one?
The InChIKey is LUDZTNMGPDGPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2N6O4/c1-51-39-25(19-45-21-27(22-45)47-17-5-11-35(47)49)13-15-33(43-39)31-9-3-7-29(37(31)41)30-8-4-10-32(38(30)42)34-16-14-26(40(44-34)52-2)20-46-23-28(24-46)48-18-6-12-36(48)50/h3-4,7-10,13-16,27-28H,5-6,11-12,17-24H2,1-2H3.
What are the key properties of 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one?
1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one has a molecular weight of 741.72 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(2-oxopyrrolidin-1-yl)azetidin-1-yl]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 146206653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).