N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide

C49H55ClN12O5 — CID 166045097

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCCc1cc2ncc(CN3CCN(c4ccc(C(=O)N5CCN(C(=O)C6CCN(c7ccc(C(=O)NC8CCC(Oc9ccc(C#N)c(Cl)c9)CC8)nn7)CC6)CC5)nc4)CC3)cc2[nH]c1=O
InChIInChI=1S/C49H55ClN12O5/c1-2-33-26-43-44(55-46(33)63)25-32(29-52-43)31-58-17-19-59(20-18-58)37-6-10-42(53-30-37)49(66)62-23-21-61(22-24-62)48(65)34-13-15-60(16-14-34)45-12-11-41(56-57-45)47(64)54-36-4-8-38(9-5-36)67-39-7-3-35(28-51)40(50)27-39/h3,6-7,10-12,25-27,29-30,34,36,38H,2,4-5,8-9,13-24,31H2,1H3,(H,54,64)(H,55,63)
InChIKeyXGHGZHQAGHAPQA-UHFFFAOYSA-N
MW927.51 g/mol
LogP4.84
Rot. Bonds11

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 166045097) has the molecular formula C49H55ClN12O5 and a molecular weight of 927.51 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID166045097
Molecular FormulaC49H55ClN12O5
Molecular Weight927.51 g/mol
Exact Mass926.41
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCCc1cc2ncc(CN3CCN(c4ccc(C(=O)N5CCN(C(=O)C6CCN(c7ccc(C(=O)NC8CCC(Oc9ccc(C#N)c(Cl)c9)CC8)nn7)CC6)CC5)nc4)CC3)cc2[nH]c1=O
InChIInChI=1S/C49H55ClN12O5/c1-2-33-26-43-44(55-46(33)63)25-32(29-52-43)31-58-17-19-59(20-18-58)37-6-10-42(53-30-37)49(66)62-23-21-61(22-24-62)48(65)34-13-15-60(16-14-34)45-12-11-41(56-57-45)47(64)54-36-4-8-38(9-5-36)67-39-7-3-35(28-51)40(50)27-39/h3,6-7,10-12,25-27,29-30,34,36,38H,2,4-5,8-9,13-24,31H2,1H3,(H,54,64)(H,55,63)
InChIKeyXGHGZHQAGHAPQA-UHFFFAOYSA-N
XLogP4.84
TPSA196.88 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 166045097) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide is CCc1cc2ncc(CN3CCN(c4ccc(C(=O)N5CCN(C(=O)C6CCN(c7ccc(C(=O)NC8CCC(Oc9ccc(C#N)c(Cl)c9)CC8)nn7)CC6)CC5)nc4)CC3)cc2[nH]c1=O.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is XGHGZHQAGHAPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55ClN12O5/c1-2-33-26-43-44(55-46(33)63)25-32(29-52-43)31-58-17-19-59(20-18-58)37-6-10-42(53-30-37)49(66)62-23-21-61(22-24-62)48(65)34-13-15-60(16-14-34)45-12-11-41(56-57-45)47(64)54-36-4-8-38(9-5-36)67-39-7-3-35(28-51)40(50)27-39/h3,6-7,10-12,25-27,29-30,34,36,38H,2,4-5,8-9,13-24,31H2,1H3,(H,54,64)(H,55,63).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 927.51 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 166045097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).