tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C19H21N5O3 — CID 68887894

IUPACtert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(c(C(N)=O)c(C#N)c2-c2cccnc2)C1
InChIInChI=1S/C19H21N5O3/c1-19(2,3)27-18(26)23-7-8-24-14(11-23)15(17(21)25)13(9-20)16(24)12-5-4-6-22-10-12/h4-6,10H,7-8,11H2,1-3H3,(H2,21,25)
InChIKeyIKUSPAFNWFFWFM-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 68887894) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID68887894
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Nametert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(c(C(N)=O)c(C#N)c2-c2cccnc2)C1
InChIInChI=1S/C19H21N5O3/c1-19(2,3)27-18(26)23-7-8-24-14(11-23)15(17(21)25)13(9-20)16(24)12-5-4-6-22-10-12/h4-6,10H,7-8,11H2,1-3H3,(H2,21,25)
InChIKeyIKUSPAFNWFFWFM-UHFFFAOYSA-N
XLogP2.27
TPSA114.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 141064669
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
7-cyano-6-(6-methyl-3-pyridinyl)-2-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 71160496
tert-butyl 8-carbamoyl-6-chloro-7-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 66585009
tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 68888036
ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate
CID 58761873
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl piperidine-1-carboxylate;pyridin-3-amine
CID 172593579
tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 118174402
tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 150605771
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 10044224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 68887894) is tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCn2c(c(C(N)=O)c(C#N)c2-c2cccnc2)C1.
What is the InChIKey of tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is IKUSPAFNWFFWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-19(2,3)27-18(26)23-7-8-24-14(11-23)15(17(21)25)13(9-20)16(24)12-5-4-6-22-10-12/h4-6,10H,7-8,11H2,1-3H3,(H2,21,25).
What are the key properties of tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 68887894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).