methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate

C32H40ClN7O4 — CID 155219555

IUPACmethyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N2CC3(CCN(c4cnc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)cn4)CC3)C2)CC1
InChIInChI=1S/C32H40ClN7O4/c1-43-31(42)39-12-8-24(9-13-39)40-20-32(21-40)10-14-38(15-11-32)29-19-35-28(18-36-29)30(41)37-23-3-6-25(7-4-23)44-26-5-2-22(17-34)27(33)16-26/h2,5,16,18-19,23-25H,3-4,6-15,20-21H2,1H3,(H,37,41)
InChIKeyABLAUFCRECVUBT-UHFFFAOYSA-N
MW622.17 g/mol
LogP4.25
Rot. Bonds6

About methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate

methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate (PubChem CID 155219555) has the molecular formula C32H40ClN7O4 and a molecular weight of 622.17 g/mol. Its IUPAC name is methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
PubChem CID155219555
Molecular FormulaC32H40ClN7O4
Molecular Weight622.17 g/mol
Exact Mass621.28
IUPAC Namemethyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N2CC3(CCN(c4cnc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)cn4)CC3)C2)CC1
InChIInChI=1S/C32H40ClN7O4/c1-43-31(42)39-12-8-24(9-13-39)40-20-32(21-40)10-14-38(15-11-32)29-19-35-28(18-36-29)30(41)37-23-3-6-25(7-4-23)44-26-5-2-22(17-34)27(33)16-26/h2,5,16,18-19,23-25H,3-4,6-15,20-21H2,1H3,(H,37,41)
InChIKeyABLAUFCRECVUBT-UHFFFAOYSA-N
XLogP4.25
TPSA123.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.17
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 155218743
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(2-piperidin-4-yl-2,7-diazaspiro[3.5]nonan-7-yl)pyrazine-2-carboxamide
CID 167417790
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carboxamide
CID 155219015
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]piperidin-1-yl]pyrazine-2-carboxamide
CID 155218695
5-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155212260
tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162786072
5-[4-[7-[2-[1-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]pyrazine-2-carboxamide
CID 162786065
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155218483
tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 155218820
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(9-hydroxy-2-azaspiro[5.5]undecan-2-yl)pyridazine-3-carboxamide
CID 176986460
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 134414517
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate (CID 155219555) is methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate is COC(=O)N1CCC(N2CC3(CCN(c4cnc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)cn4)CC3)C2)CC1.
What is the InChIKey of methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?
The InChIKey is ABLAUFCRECVUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN7O4/c1-43-31(42)39-12-8-24(9-13-39)40-20-32(21-40)10-14-38(15-11-32)29-19-35-28(18-36-29)30(41)37-23-3-6-25(7-4-23)44-26-5-2-22(17-34)27(33)16-26/h2,5,16,18-19,23-25H,3-4,6-15,20-21H2,1H3,(H,37,41).
What are the key properties of methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate?
methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate has a molecular weight of 622.17 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155219555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).