tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate

C20H29N5O3 — CID 166301409

IUPACtert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
SMILESCn1ccn2ncc(C(=O)N3CCC4CCN(C(=O)OC(C)(C)C)CC4C3)c12
InChIInChI=1S/C20H29N5O3/c1-20(2,3)28-19(27)24-8-6-14-5-7-23(12-15(14)13-24)18(26)16-11-21-25-10-9-22(4)17(16)25/h9-11,14-15H,5-8,12-13H2,1-4H3
InChIKeyQQPPLVKWCLQLGM-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate

tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate (PubChem CID 166301409) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
PubChem CID166301409
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Nametert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
SMILESCn1ccn2ncc(C(=O)N3CCC4CCN(C(=O)OC(C)(C)C)CC4C3)c12
InChIInChI=1S/C20H29N5O3/c1-20(2,3)28-19(27)24-8-6-14-5-7-23(12-15(14)13-24)18(26)16-11-21-25-10-9-22(4)17(16)25/h9-11,14-15H,5-8,12-13H2,1-4H3
InChIKeyQQPPLVKWCLQLGM-UHFFFAOYSA-N
XLogP2.39
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate with MolForge

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Related Compounds

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 155507320
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 138806010
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 134364793
(1-methylimidazo[2,1-e]pyrazol-7-yl)-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95213744
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 170648475
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 162628511
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 155732673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate (CID 166301409) is tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate is Cn1ccn2ncc(C(=O)N3CCC4CCN(C(=O)OC(C)(C)C)CC4C3)c12.
What is the InChIKey of tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
The InChIKey is QQPPLVKWCLQLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-20(2,3)28-19(27)24-8-6-14-5-7-23(12-15(14)13-24)18(26)16-11-21-25-10-9-22(4)17(16)25/h9-11,14-15H,5-8,12-13H2,1-4H3.
What are the key properties of tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 166301409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).