1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone

C18H25N3O — CID 175720205

IUPAC1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone
SMILES[2H]C1NCC2(CC2)c2ccc(NC3CCN(C(C)=O)CC3)cc21
InChIInChI=1S/C18H25N3O/c1-13(22)21-8-4-15(5-9-21)20-16-2-3-17-14(10-16)11-19-12-18(17)6-7-18/h2-3,10,15,19-20H,4-9,11-12H2,1H3/i11D
InChIKeySAUPYLFGQXJWEM-WORMITQPSA-N
MW300.42 g/mol
LogP2.24
Rot. Bonds2

About 1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone

1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone (PubChem CID 175720205) has the molecular formula C18H25N3O and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone
PubChem CID175720205
Molecular FormulaC18H25N3O
Molecular Weight300.42 g/mol
Exact Mass300.21
IUPAC Name1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone
SMILES[2H]C1NCC2(CC2)c2ccc(NC3CCN(C(C)=O)CC3)cc21
InChIInChI=1S/C18H25N3O/c1-13(22)21-8-4-15(5-9-21)20-16-2-3-17-14(10-16)11-19-12-18(17)6-7-18/h2-3,10,15,19-20H,4-9,11-12H2,1H3/i11D
InChIKeySAUPYLFGQXJWEM-WORMITQPSA-N
XLogP2.24
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone (CID 175720205) is 1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone is [2H]C1NCC2(CC2)c2ccc(NC3CCN(C(C)=O)CC3)cc21.
What is the InChIKey of 1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is SAUPYLFGQXJWEM-WORMITQPSA-N. The full InChI is InChI=1S/C18H25N3O/c1-13(22)21-8-4-15(5-9-21)20-16-2-3-17-14(10-16)11-19-12-18(17)6-7-18/h2-3,10,15,19-20H,4-9,11-12H2,1H3/i11D.
What are the key properties of 1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone?
1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 300.42 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 175720205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).