[6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate

C22H26ClN3O5 — CID 68801079

IUPAC[6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate
SMILESC[C@](O)(CNC(=O)Oc1cnc(OC[C@H]2CCCO2)c(-c2ccc(Cl)cc2)n1)C1CC1
InChIInChI=1S/C22H26ClN3O5/c1-22(28,15-6-7-15)13-25-21(27)31-18-11-24-20(30-12-17-3-2-10-29-17)19(26-18)14-4-8-16(23)9-5-14/h4-5,8-9,11,15,17,28H,2-3,6-7,10,12-13H2,1H3,(H,25,27)/t17-,22+/m1/s1
InChIKeyKWTNMIRWICBCHU-VGSWGCGISA-N
MW447.92 g/mol
LogP3.60
Rot. Bonds8

About [6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate

[6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate (PubChem CID 68801079) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Name[6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate
PubChem CID68801079
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Name[6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate
SMILESC[C@](O)(CNC(=O)Oc1cnc(OC[C@H]2CCCO2)c(-c2ccc(Cl)cc2)n1)C1CC1
InChIInChI=1S/C22H26ClN3O5/c1-22(28,15-6-7-15)13-25-21(27)31-18-11-24-20(30-12-17-3-2-10-29-17)19(26-18)14-4-8-16(23)9-5-14/h4-5,8-9,11,15,17,28H,2-3,6-7,10,12-13H2,1H3,(H,25,27)/t17-,22+/m1/s1
InChIKeyKWTNMIRWICBCHU-VGSWGCGISA-N
XLogP3.60
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate?
The IUPAC name of [6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate (CID 68801079) is [6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate.
What is the SMILES notation for [6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate?
The canonical SMILES for [6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate is C[C@](O)(CNC(=O)Oc1cnc(OC[C@H]2CCCO2)c(-c2ccc(Cl)cc2)n1)C1CC1.
What is the InChIKey of [6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate?
The InChIKey is KWTNMIRWICBCHU-VGSWGCGISA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-22(28,15-6-7-15)13-25-21(27)31-18-11-24-20(30-12-17-3-2-10-29-17)19(26-18)14-4-8-16(23)9-5-14/h4-5,8-9,11,15,17,28H,2-3,6-7,10,12-13H2,1H3,(H,25,27)/t17-,22+/m1/s1.
What are the key properties of [6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate?
[6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate has a molecular weight of 447.92 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)-5-[[(2R)-oxolan-2-yl]methoxy]pyrazin-2-yl] N-[(2R)-2-cyclopropyl-2-hydroxypropyl]carbamate is sourced from PubChem (CID 68801079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).