(3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C18H29N3O2 — CID 166900964

IUPAC(3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc(C(C)(C)C)c(C(=O)N2CCCC2CO)nc1C(C)C
InChIInChI=1S/C18H29N3O2/c1-11(2)14-12(3)19-16(18(4,5)6)15(20-14)17(23)21-9-7-8-13(21)10-22/h11,13,22H,7-10H2,1-6H3
InChIKeyPWOPVRMGXUQGQT-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.80
Rot. Bonds3

About (3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 166900964) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID166900964
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc(C(C)(C)C)c(C(=O)N2CCCC2CO)nc1C(C)C
InChIInChI=1S/C18H29N3O2/c1-11(2)14-12(3)19-16(18(4,5)6)15(20-14)17(23)21-9-7-8-13(21)10-22/h11,13,22H,7-10H2,1-6H3
InChIKeyPWOPVRMGXUQGQT-UHFFFAOYSA-N
XLogP2.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 128988436
CID 128988436
CID 162501235
CID 162501235
CID 119046885
CID 119046885
CID 124730313
CID 124730313
CID 124730314
CID 124730314

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 166900964) is (3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1nc(C(C)(C)C)c(C(=O)N2CCCC2CO)nc1C(C)C.
What is the InChIKey of (3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PWOPVRMGXUQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-11(2)14-12(3)19-16(18(4,5)6)15(20-14)17(23)21-9-7-8-13(21)10-22/h11,13,22H,7-10H2,1-6H3.
What are the key properties of (3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 319.45 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-methyl-6-propan-2-ylpyrazin-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166900964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).