1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone

C23H30N2O — CID 58089522

IUPAC1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2C2(CCN([C@H]3CC45C[C@@H]4CC[C@@H]35)CC2)C1
InChIInChI=1S/C23H30N2O/c1-16(26)25-14-17-4-2-3-5-19(17)22(15-25)8-10-24(11-9-22)21-13-23-12-18(23)6-7-20(21)23/h2-5,18,20-21H,6-15H2,1H3/t18-,20-,21-,23?/m0/s1
InChIKeyFCSADBWNWVQUTO-UCQCLLOGSA-N
MW350.51 g/mol
LogP3.57
Rot. Bonds1

About 1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone

1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone (PubChem CID 58089522) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
PubChem CID58089522
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2C2(CCN([C@H]3CC45C[C@@H]4CC[C@@H]35)CC2)C1
InChIInChI=1S/C23H30N2O/c1-16(26)25-14-17-4-2-3-5-19(17)22(15-25)8-10-24(11-9-22)21-13-23-12-18(23)6-7-20(21)23/h2-5,18,20-21H,6-15H2,1H3/t18-,20-,21-,23?/m0/s1
InChIKeyFCSADBWNWVQUTO-UCQCLLOGSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The IUPAC name of 1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone (CID 58089522) is 1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The canonical SMILES for 1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone is CC(=O)N1Cc2ccccc2C2(CCN([C@H]3CC45C[C@@H]4CC[C@@H]35)CC2)C1.
What is the InChIKey of 1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The InChIKey is FCSADBWNWVQUTO-UCQCLLOGSA-N. The full InChI is InChI=1S/C23H30N2O/c1-16(26)25-14-17-4-2-3-5-19(17)22(15-25)8-10-24(11-9-22)21-13-23-12-18(23)6-7-20(21)23/h2-5,18,20-21H,6-15H2,1H3/t18-,20-,21-,23?/m0/s1.
What are the key properties of 1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone has a molecular weight of 350.51 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[(3S,6R,7S)-7-tricyclo[4.2.0.01,3]octanyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 58089522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).