1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one

C18H29N5O — CID 136575305

IUPAC1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one
SMILESCC(C)(Cc1cn[nH]n1)C(=O)N1CCC2C(CCCN2C2CC2)C1
InChIInChI=1S/C18H29N5O/c1-18(2,10-14-11-19-21-20-14)17(24)22-9-7-16-13(12-22)4-3-8-23(16)15-5-6-15/h11,13,15-16H,3-10,12H2,1-2H3,(H,19,20,21)
InChIKeyAASLBBPRRKCZGJ-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.85
Rot. Bonds4

About 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one

1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one (PubChem CID 136575305) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one
PubChem CID136575305
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one
SMILESCC(C)(Cc1cn[nH]n1)C(=O)N1CCC2C(CCCN2C2CC2)C1
InChIInChI=1S/C18H29N5O/c1-18(2,10-14-11-19-21-20-14)17(24)22-9-7-16-13(12-22)4-3-8-23(16)15-5-6-15/h11,13,15-16H,3-10,12H2,1-2H3,(H,19,20,21)
InChIKeyAASLBBPRRKCZGJ-UHFFFAOYSA-N
XLogP1.85
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one with MolForge

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Related Compounds

1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 167799876
1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
CID 127623587
(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione
CID 138009248
1-cyclopropyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
CID 167816356
1-cyclopropyl-N-[2-(2-methoxyethoxy)-3-pyridinyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
CID 127624175
1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 29002080
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 63680540
1-[(4aS,8aS)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone
CID 100867766
3-amino-2,2,3-trimethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one
CID 81199173
1-[(3aR,6aR)-1-cyclopropyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone
CID 89482515
2-(5-amino-2-pyridinyl)-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 107339308
2-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)butanenitrile
CID 114291704

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one?
The IUPAC name of 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one (CID 136575305) is 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one is CC(C)(Cc1cn[nH]n1)C(=O)N1CCC2C(CCCN2C2CC2)C1.
What is the InChIKey of 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one?
The InChIKey is AASLBBPRRKCZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-18(2,10-14-11-19-21-20-14)17(24)22-9-7-16-13(12-22)4-3-8-23(16)15-5-6-15/h11,13,15-16H,3-10,12H2,1-2H3,(H,19,20,21).
What are the key properties of 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one?
1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2,2-dimethyl-3-(2H-triazol-4-yl)propan-1-one is sourced from PubChem (CID 136575305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).