methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)

C102H149N23O20S4 — CID 159033590

IUPACmethane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)
SMILESC.C.C.C=CS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)OC4(C)CC4)CC3)cn2)CC1.CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)/C=C/c5cccnc5)CC4)cn3)CC2)CC1.CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCc5cccnc5)CC4)cn3)CC2)CC1.CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCc5cccnc5)CC4)cn3)CC2)CC1
InChIInChI=1S/2C26H36N6O5S.C26H34N6O5S.C21H31N5O5S.3CH4/c3*1-26(7-8-26)37-25(33)31-10-4-22(5-11-31)20-36-24-19-28-23(18-29-24)30-12-14-32(15-13-30)38(34,35)16-6-21-3-2-9-27-17-21;1-3-32(28,29)26-12-10-24(11-13-26)18-14-23-19(15-22-18)30-16-17-4-8-25(9-5-17)20(27)31-21(2)6-7-21;;;/h2*2-3,9,17-19,22H,4-8,10-16,20H2,1H3;2-3,6,9,16-19,22H,4-5,7-8,10-15,20H2,1H3;3,14-15,17H,1,4-13,16H2,2H3;3*1H4/b;;16-6+;;;;
InChIKeyJVELSZIHCNGTSZ-MYEGIYKESA-N
MW2145.72 g/mol
LogP11.23
Rot. Bonds33

About methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)

methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate) (PubChem CID 159033590) has the molecular formula C102H149N23O20S4 and a molecular weight of 2145.72 g/mol. Its IUPAC name is methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate).

Molecular Properties

Compound Namemethane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)
PubChem CID159033590
Molecular FormulaC102H149N23O20S4
Molecular Weight2145.72 g/mol
Exact Mass2144.02
IUPAC Namemethane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)
SMILESC.C.C.C=CS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)OC4(C)CC4)CC3)cn2)CC1.CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)/C=C/c5cccnc5)CC4)cn3)CC2)CC1.CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCc5cccnc5)CC4)cn3)CC2)CC1.CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCc5cccnc5)CC4)cn3)CC2)CC1
InChIInChI=1S/2C26H36N6O5S.C26H34N6O5S.C21H31N5O5S.3CH4/c3*1-26(7-8-26)37-25(33)31-10-4-22(5-11-31)20-36-24-19-28-23(18-29-24)30-12-14-32(15-13-30)38(34,35)16-6-21-3-2-9-27-17-21;1-3-32(28,29)26-12-10-24(11-13-26)18-14-23-19(15-22-18)30-16-17-4-8-25(9-5-17)20(27)31-21(2)6-7-21;;;/h2*2-3,9,17-19,22H,4-8,10-16,20H2,1H3;2-3,6,9,16-19,22H,4-5,7-8,10-15,20H2,1H3;3,14-15,17H,1,4-13,16H2,2H3;3*1H4/b;;16-6+;;;;
InChIKeyJVELSZIHCNGTSZ-MYEGIYKESA-N
XLogP11.23
TPSA459.35 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds33
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002145.72
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)?
The IUPAC name of methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate) (CID 159033590) is methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate).
What is the SMILES notation for methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)?
The canonical SMILES for methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate) is C.C.C.C=CS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)OC4(C)CC4)CC3)cn2)CC1.CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)/C=C/c5cccnc5)CC4)cn3)CC2)CC1.CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCc5cccnc5)CC4)cn3)CC2)CC1.CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCc5cccnc5)CC4)cn3)CC2)CC1.
What is the InChIKey of methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)?
The InChIKey is JVELSZIHCNGTSZ-MYEGIYKESA-N. The full InChI is InChI=1S/2C26H36N6O5S.C26H34N6O5S.C21H31N5O5S.3CH4/c3*1-26(7-8-26)37-25(33)31-10-4-22(5-11-31)20-36-24-19-28-23(18-29-24)30-12-14-32(15-13-30)38(34,35)16-6-21-3-2-9-27-17-21;1-3-32(28,29)26-12-10-24(11-13-26)18-14-23-19(15-22-18)30-16-17-4-8-25(9-5-17)20(27)31-21(2)6-7-21;;;/h2*2-3,9,17-19,22H,4-8,10-16,20H2,1H3;2-3,6,9,16-19,22H,4-5,7-8,10-15,20H2,1H3;3,14-15,17H,1,4-13,16H2,2H3;3*1H4/b;;16-6+;;;;.
What are the key properties of methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)?
methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate) has a molecular weight of 2145.72 g/mol, XLogP of 11.23, 33 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate) is sourced from PubChem (CID 159033590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).