1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C23H31N3O3 — CID 51494577

IUPAC1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(CC(=O)N3CCC[C@@H]4CCCC[C@@H]43)CC2)Oc2ccccc21
InChIInChI=1S/C23H31N3O3/c27-21(26-13-5-7-17-6-1-3-9-19(17)26)16-25-14-11-23(12-15-25)24-22(28)18-8-2-4-10-20(18)29-23/h2,4,8,10,17,19H,1,3,5-7,9,11-16H2,(H,24,28)/t17-,19-/m0/s1
InChIKeyLQVWFXMHUDNVNB-HKUYNNGSSA-N
MW397.52 g/mol
LogP2.78
Rot. Bonds2

About 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 51494577) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID51494577
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(CC(=O)N3CCC[C@@H]4CCCC[C@@H]43)CC2)Oc2ccccc21
InChIInChI=1S/C23H31N3O3/c27-21(26-13-5-7-17-6-1-3-9-19(17)26)16-25-14-11-23(12-15-25)24-22(28)18-8-2-4-10-20(18)29-23/h2,4,8,10,17,19H,1,3,5-7,9,11-16H2,(H,24,28)/t17-,19-/m0/s1
InChIKeyLQVWFXMHUDNVNB-HKUYNNGSSA-N
XLogP2.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 51494577) is 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(CC(=O)N3CCC[C@@H]4CCCC[C@@H]43)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is LQVWFXMHUDNVNB-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-21(26-13-5-7-17-6-1-3-9-19(17)26)16-25-14-11-23(12-15-25)24-22(28)18-8-2-4-10-20(18)29-23/h2,4,8,10,17,19H,1,3,5-7,9,11-16H2,(H,24,28)/t17-,19-/m0/s1.
What are the key properties of 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 397.52 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 51494577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).