(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate

C20H20ClN3O3 — CID 68619248

IUPAC(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
SMILESCc1cnc(OC(=O)N[C@H]2CCC[C@@](O)(C#Cc3cccc(Cl)c3)C2)cn1
InChIInChI=1S/C20H20ClN3O3/c1-14-12-23-18(13-22-14)27-19(25)24-17-6-3-8-20(26,11-17)9-7-15-4-2-5-16(21)10-15/h2,4-5,10,12-13,17,26H,3,6,8,11H2,1H3,(H,24,25)/t17-,20+/m0/s1
InChIKeySTVKGIRFPLUHOK-FXAWDEMLSA-N
MW385.85 g/mol
LogP3.25
Rot. Bonds2

About (5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate

(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate (PubChem CID 68619248) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Name(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
PubChem CID68619248
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
SMILESCc1cnc(OC(=O)N[C@H]2CCC[C@@](O)(C#Cc3cccc(Cl)c3)C2)cn1
InChIInChI=1S/C20H20ClN3O3/c1-14-12-23-18(13-22-14)27-19(25)24-17-6-3-8-20(26,11-17)9-7-15-4-2-5-16(21)10-15/h2,4-5,10,12-13,17,26H,3,6,8,11H2,1H3,(H,24,25)/t17-,20+/m0/s1
InChIKeySTVKGIRFPLUHOK-FXAWDEMLSA-N
XLogP3.25
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate?
The IUPAC name of (5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate (CID 68619248) is (5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate.
What is the SMILES notation for (5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate?
The canonical SMILES for (5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate is Cc1cnc(OC(=O)N[C@H]2CCC[C@@](O)(C#Cc3cccc(Cl)c3)C2)cn1.
What is the InChIKey of (5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate?
The InChIKey is STVKGIRFPLUHOK-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-14-12-23-18(13-22-14)27-19(25)24-17-6-3-8-20(26,11-17)9-7-15-4-2-5-16(21)10-15/h2,4-5,10,12-13,17,26H,3,6,8,11H2,1H3,(H,24,25)/t17-,20+/m0/s1.
What are the key properties of (5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate?
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate has a molecular weight of 385.85 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 68619248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).