tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate

C23H25N5O4 — CID 68506758

IUPACtert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)C1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)CN1
InChIInChI=1S/C23H25N5O4/c1-23(2,3)32-22(31)27-21(30)18-13-28-17(12-25-18)9-14-6-7-15(10-19(14)28)20(29)26-16-5-4-8-24-11-16/h4-11,18,25H,12-13H2,1-3H3,(H,26,29)(H,27,30,31)
InChIKeyITFVTGQPOCFBFD-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate

tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate (PubChem CID 68506758) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate
PubChem CID68506758
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Nametert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)C1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)CN1
InChIInChI=1S/C23H25N5O4/c1-23(2,3)32-22(31)27-21(30)18-13-28-17(12-25-18)9-14-6-7-15(10-19(14)28)20(29)26-16-5-4-8-24-11-16/h4-11,18,25H,12-13H2,1-3H3,(H,26,29)(H,27,30,31)
InChIKeyITFVTGQPOCFBFD-UHFFFAOYSA-N
XLogP2.81
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate with MolForge

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Related Compounds

(4R,5S)-4,5-dimethyl-1-oxo-N-pyridin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57401162
tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
CID 177330823
3,4-dimethyl-1-oxo-N-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 76534805
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
2-methyl-1,3-dioxo-N-pyridin-3-ylisoindole-5-carboxamide
CID 973223
1,3-dimethyl-N-pyridin-3-ylindole-5-carboxamide
CID 145363454
3,5-dichloro-N-pyridin-3-ylbenzamide
CID 1245821
2-methyl-1-methylsulfonyl-N-pyridin-3-yl-2,3-dihydroindole-5-carboxamide
CID 51221434
2-chloro-6-methyl-N-pyridin-3-ylpyridine-4-carboxamide
CID 10192785
4-methyl-N-[3-(4-methylphenyl)phenyl]-1,2,3,4-tetrahydropyrazino[1,2-a]indole-7-carboxamide
CID 163572414
1-tert-butyl-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 17081125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate?
The IUPAC name of tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate (CID 68506758) is tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate is CC(C)(C)OC(=O)NC(=O)C1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)CN1.
What is the InChIKey of tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate?
The InChIKey is ITFVTGQPOCFBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-23(2,3)32-22(31)27-21(30)18-13-28-17(12-25-18)9-14-6-7-15(10-19(14)28)20(29)26-16-5-4-8-24-11-16/h4-11,18,25H,12-13H2,1-3H3,(H,26,29)(H,27,30,31).
What are the key properties of tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate?
tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate has a molecular weight of 435.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(pyridin-3-ylcarbamoyl)-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carbonyl]carbamate is sourced from PubChem (CID 68506758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).