2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone

C23H26N2OS — CID 54587102

IUPAC2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone
SMILESO=C(C[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H26N2OS/c26-23(16-17-8-7-15-24-14-6-5-9-18(17)24)25-19-10-1-3-12-21(19)27-22-13-4-2-11-20(22)25/h1-4,10-13,17-18H,5-9,14-16H2/t17-,18+/m0/s1
InChIKeyVBFVMVZMRAKGBX-ZWKOTPCHSA-N
MW378.54 g/mol
LogP5.47
Rot. Bonds2

About 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone

2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone (PubChem CID 54587102) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone
PubChem CID54587102
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone
SMILESO=C(C[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H26N2OS/c26-23(16-17-8-7-15-24-14-6-5-9-18(17)24)25-19-10-1-3-12-21(19)27-22-13-4-2-11-20(22)25/h1-4,10-13,17-18H,5-9,14-16H2/t17-,18+/m0/s1
InChIKeyVBFVMVZMRAKGBX-ZWKOTPCHSA-N
XLogP5.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone (CID 54587102) is 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone is O=C(C[C@@H]1CCCN2CCCC[C@H]12)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone?
The InChIKey is VBFVMVZMRAKGBX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H26N2OS/c26-23(16-17-8-7-15-24-14-6-5-9-18(17)24)25-19-10-1-3-12-21(19)27-22-13-4-2-11-20(22)25/h1-4,10-13,17-18H,5-9,14-16H2/t17-,18+/m0/s1.
What are the key properties of 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone?
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone has a molecular weight of 378.54 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 54587102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).