ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate

C18H27N5O3 — CID 56888873

IUPACethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)c1cn3c(n1)CNCC3)C2
InChIInChI=1S/C18H27N5O3/c1-2-26-17(25)18-5-3-6-20-14(18)4-8-23(12-18)16(24)13-11-22-9-7-19-10-15(22)21-13/h11,14,19-20H,2-10,12H2,1H3/t14-,18+/m1/s1
InChIKeyVHIKIEWDUHBKPJ-KDOFPFPSSA-N
MW361.45 g/mol
LogP0.13
Rot. Bonds3

About ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate

ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate (PubChem CID 56888873) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
PubChem CID56888873
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Nameethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)c1cn3c(n1)CNCC3)C2
InChIInChI=1S/C18H27N5O3/c1-2-26-17(25)18-5-3-6-20-14(18)4-8-23(12-18)16(24)13-11-22-9-7-19-10-15(22)21-13/h11,14,19-20H,2-10,12H2,1H3/t14-,18+/m1/s1
InChIKeyVHIKIEWDUHBKPJ-KDOFPFPSSA-N
XLogP0.13
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate with MolForge

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Related Compounds

ethyl 5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate;hydrate;dihydrochloride
CID 18525864
5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate
CID 129319557
(4aR,8aS)-6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 133130337
pyrrolidin-1-yl(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone
CID 155915231
5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide
CID 90327259
(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 56902030
(1R,2S,9S)-11-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841758
[4-(pyridin-2-ylamino)piperidin-1-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)methanone
CID 56895447
(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 56901790
6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 155507797
(1-ethoxycyclopropyl)oxy-trimethylsilane;methyl 7-cyclopropyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate;methyl 5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate
CID 158698305
[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride
CID 163341429

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
The IUPAC name of ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate (CID 56888873) is ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate.
What is the SMILES notation for ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
The canonical SMILES for ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate is CCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)c1cn3c(n1)CNCC3)C2.
What is the InChIKey of ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
The InChIKey is VHIKIEWDUHBKPJ-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-2-26-17(25)18-5-3-6-20-14(18)4-8-23(12-18)16(24)13-11-22-9-7-19-10-15(22)21-13/h11,14,19-20H,2-10,12H2,1H3/t14-,18+/m1/s1.
What are the key properties of ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,8aR)-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbonyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate is sourced from PubChem (CID 56888873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).