[4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate

C35H40Cl2N8O5 — CID 138483937

IUPAC[4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate
SMILESCC(=O)OC1(Cc2ccc(-n3ncc(N4CCN(Cc5cccnc5[C@H](C)O)CC4)c(Cl)c3=O)cc2C)CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C35H40Cl2N8O5/c1-22-17-27(7-6-25(22)18-35(50-24(3)47)8-11-43(12-9-35)28-19-39-41-33(48)30(28)36)45-34(49)31(37)29(20-40-45)44-15-13-42(14-16-44)21-26-5-4-10-38-32(26)23(2)46/h4-7,10,17,19-20,23,46H,8-9,11-16,18,21H2,1-3H3,(H,41,48)/t23-/m0/s1
InChIKeyRBCZRURWSZHZML-QHCPKHFHSA-N
MW723.66 g/mol
LogP3.85
Rot. Bonds9

About [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate

[4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate (PubChem CID 138483937) has the molecular formula C35H40Cl2N8O5 and a molecular weight of 723.66 g/mol. Its IUPAC name is [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate.

Molecular Properties

Compound Name[4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate
PubChem CID138483937
Molecular FormulaC35H40Cl2N8O5
Molecular Weight723.66 g/mol
Exact Mass722.25
IUPAC Name[4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate
SMILESCC(=O)OC1(Cc2ccc(-n3ncc(N4CCN(Cc5cccnc5[C@H](C)O)CC4)c(Cl)c3=O)cc2C)CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C35H40Cl2N8O5/c1-22-17-27(7-6-25(22)18-35(50-24(3)47)8-11-43(12-9-35)28-19-39-41-33(48)30(28)36)45-34(49)31(37)29(20-40-45)44-15-13-42(14-16-44)21-26-5-4-10-38-32(26)23(2)46/h4-7,10,17,19-20,23,46H,8-9,11-16,18,21H2,1-3H3,(H,41,48)/t23-/m0/s1
InChIKeyRBCZRURWSZHZML-QHCPKHFHSA-N
XLogP3.85
TPSA149.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.66
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate?
The IUPAC name of [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate (CID 138483937) is [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate.
What is the SMILES notation for [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate?
The canonical SMILES for [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate is CC(=O)OC1(Cc2ccc(-n3ncc(N4CCN(Cc5cccnc5[C@H](C)O)CC4)c(Cl)c3=O)cc2C)CCN(c2cn[nH]c(=O)c2Cl)CC1.
What is the InChIKey of [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate?
The InChIKey is RBCZRURWSZHZML-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H40Cl2N8O5/c1-22-17-27(7-6-25(22)18-35(50-24(3)47)8-11-43(12-9-35)28-19-39-41-33(48)30(28)36)45-34(49)31(37)29(20-40-45)44-15-13-42(14-16-44)21-26-5-4-10-38-32(26)23(2)46/h4-7,10,17,19-20,23,46H,8-9,11-16,18,21H2,1-3H3,(H,41,48)/t23-/m0/s1.
What are the key properties of [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate?
[4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate has a molecular weight of 723.66 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate is sourced from PubChem (CID 138483937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).