5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile

C52H46Cl2N6O8 — CID 134299061

IUPAC5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(C(=O)N3CCOCC3)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C(=O)N3CCOCC3)cc2Cl)c1C
InChIInChI=1S/C52H46Cl2N6O8/c1-33-39(31-67-49-21-47(65-29-37-17-35(23-55)25-57-27-37)43(19-45(49)53)51(61)59-9-13-63-14-10-59)5-3-7-41(33)42-8-4-6-40(34(42)2)32-68-50-22-48(66-30-38-18-36(24-56)26-58-28-38)44(20-46(50)54)52(62)60-11-15-64-16-12-60/h3-8,17-22,25-28H,9-16,29-32H2,1-2H3
InChIKeyPZYPEEXZTYTNIR-UHFFFAOYSA-N
MW953.88 g/mol
LogP9.07
Rot. Bonds15

About 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134299061) has the molecular formula C52H46Cl2N6O8 and a molecular weight of 953.88 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID134299061
Molecular FormulaC52H46Cl2N6O8
Molecular Weight953.88 g/mol
Exact Mass952.28
IUPAC Name5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(C(=O)N3CCOCC3)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C(=O)N3CCOCC3)cc2Cl)c1C
InChIInChI=1S/C52H46Cl2N6O8/c1-33-39(31-67-49-21-47(65-29-37-17-35(23-55)25-57-27-37)43(19-45(49)53)51(61)59-9-13-63-14-10-59)5-3-7-41(33)42-8-4-6-40(34(42)2)32-68-50-22-48(66-30-38-18-36(24-56)26-58-28-38)44(20-46(50)54)52(62)60-11-15-64-16-12-60/h3-8,17-22,25-28H,9-16,29-32H2,1-2H3
InChIKeyPZYPEEXZTYTNIR-UHFFFAOYSA-N
XLogP9.07
TPSA169.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.88
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 134299061) is 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C(=O)N3CCOCC3)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C(=O)N3CCOCC3)cc2Cl)c1C.
What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is PZYPEEXZTYTNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46Cl2N6O8/c1-33-39(31-67-49-21-47(65-29-37-17-35(23-55)25-57-27-37)43(19-45(49)53)51(61)59-9-13-63-14-10-59)5-3-7-41(33)42-8-4-6-40(34(42)2)32-68-50-22-48(66-30-38-18-36(24-56)26-58-28-38)44(20-46(50)54)52(62)60-11-15-64-16-12-60/h3-8,17-22,25-28H,9-16,29-32H2,1-2H3.
What are the key properties of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 953.88 g/mol, XLogP of 9.07, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(morpholine-4-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(morpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134299061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).