1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one

C21H24N4O2 — CID 167811149

IUPAC1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one
SMILESCC(C(=O)N1C[C@H]2CN(C(=O)c3ccc4cccnc4n3)C[C@H]2C1)C1CC1
InChIInChI=1S/C21H24N4O2/c1-13(14-4-5-14)20(26)24-9-16-11-25(12-17(16)10-24)21(27)18-7-6-15-3-2-8-22-19(15)23-18/h2-3,6-8,13-14,16-17H,4-5,9-12H2,1H3/t13?,16-,17+
InChIKeyWAXRJUFBADFYOK-FUCXHRTASA-N
MW364.45 g/mol
LogP2.21
Rot. Bonds3

About 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one

1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one (PubChem CID 167811149) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one
PubChem CID167811149
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one
SMILESCC(C(=O)N1C[C@H]2CN(C(=O)c3ccc4cccnc4n3)C[C@H]2C1)C1CC1
InChIInChI=1S/C21H24N4O2/c1-13(14-4-5-14)20(26)24-9-16-11-25(12-17(16)10-24)21(27)18-7-6-15-3-2-8-22-19(15)23-18/h2-3,6-8,13-14,16-17H,4-5,9-12H2,1H3/t13?,16-,17+
InChIKeyWAXRJUFBADFYOK-FUCXHRTASA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one with MolForge

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Related Compounds

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone
CID 56866391
N-cyclopropyl-N-(1-cyclopropylethyl)-1,8-naphthyridine-2-carboxamide
CID 126838589
cis-(1S,2R)-2-methyl-N-[[1-(1,8-naphthyridine-2-carbonyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 167876200
1,8-naphthyridine-2-carbonyl chloride
CID 129321879
1,8-naphthyridin-2-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone
CID 67171137
N-cyclobutyl-1,8-naphthyridine-2-carboxamide
CID 177046765
1,2-dichloro-4-methylbenzene;1,8-naphthyridin-2-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 143089165
N-cyclohexyl-N-methyl-1,8-naphthyridine-2-carboxamide
CID 70289942
N-[(1S,5R)-3-(5-ethylthiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,8-naphthyridine-2-carboxamide
CID 138048512
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one
CID 83154259
N'-methyl-1,8-naphthyridine-2-carboximidamide
CID 172623123
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-imidazo[4,5-b]pyridin-5-yl)methanone
CID 97254888

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one?
The IUPAC name of 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one (CID 167811149) is 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one is CC(C(=O)N1C[C@H]2CN(C(=O)c3ccc4cccnc4n3)C[C@H]2C1)C1CC1.
What is the InChIKey of 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one?
The InChIKey is WAXRJUFBADFYOK-FUCXHRTASA-N. The full InChI is InChI=1S/C21H24N4O2/c1-13(14-4-5-14)20(26)24-9-16-11-25(12-17(16)10-24)21(27)18-7-6-15-3-2-8-22-19(15)23-18/h2-3,6-8,13-14,16-17H,4-5,9-12H2,1H3/t13?,16-,17+.
What are the key properties of 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one?
1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one has a molecular weight of 364.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one is sourced from PubChem (CID 167811149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).