[4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone

C50H50Cl2N6O4 — CID 170697116

IUPAC[4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(=O)c6ccccc6)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C50H50Cl2N6O4/c1-61-44-30-35(16-17-36(44)31-54-38-21-26-57(27-22-38)49(59)33-10-5-3-6-11-33)47-46(52)41(20-25-53-47)40-14-9-15-42(45(40)51)43-19-18-37(48(56-43)62-2)32-55-39-23-28-58(29-24-39)50(60)34-12-7-4-8-13-34/h3-20,25,30,38-39,54-55H,21-24,26-29,31-32H2,1-2H3
InChIKeyGXXCAVWLCGSUBN-UHFFFAOYSA-N
MW869.89 g/mol
LogP9.59
Rot. Bonds13

About [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone

[4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone (PubChem CID 170697116) has the molecular formula C50H50Cl2N6O4 and a molecular weight of 869.89 g/mol. Its IUPAC name is [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone
PubChem CID170697116
Molecular FormulaC50H50Cl2N6O4
Molecular Weight869.89 g/mol
Exact Mass868.33
IUPAC Name[4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(=O)c6ccccc6)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C50H50Cl2N6O4/c1-61-44-30-35(16-17-36(44)31-54-38-21-26-57(27-22-38)49(59)33-10-5-3-6-11-33)47-46(52)41(20-25-53-47)40-14-9-15-42(45(40)51)43-19-18-37(48(56-43)62-2)32-55-39-23-28-58(29-24-39)50(60)34-12-7-4-8-13-34/h3-20,25,30,38-39,54-55H,21-24,26-29,31-32H2,1-2H3
InChIKeyGXXCAVWLCGSUBN-UHFFFAOYSA-N
XLogP9.59
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.89
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone (CID 170697116) is [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(=O)c6ccccc6)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone?
The InChIKey is GXXCAVWLCGSUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50Cl2N6O4/c1-61-44-30-35(16-17-36(44)31-54-38-21-26-57(27-22-38)49(59)33-10-5-3-6-11-33)47-46(52)41(20-25-53-47)40-14-9-15-42(45(40)51)43-19-18-37(48(56-43)62-2)32-55-39-23-28-58(29-24-39)50(60)34-12-7-4-8-13-34/h3-20,25,30,38-39,54-55H,21-24,26-29,31-32H2,1-2H3.
What are the key properties of [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone?
[4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone has a molecular weight of 869.89 g/mol, XLogP of 9.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[3-[5-[[(1-benzoylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 170697116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).