1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one

C32H42ClN3O — CID 121369922

IUPAC1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one
SMILESCC(C)N1C(=O)C2(CCN(CCCC3c4ccccc4CCc4ccc(Cl)cc43)CC2)N2CCCCC12
InChIInChI=1S/C32H42ClN3O/c1-23(2)36-30-11-5-6-19-35(30)32(31(36)37)16-20-34(21-17-32)18-7-10-28-27-9-4-3-8-24(27)12-13-25-14-15-26(33)22-29(25)28/h3-4,8-9,14-15,22-23,28,30H,5-7,10-13,16-21H2,1-2H3
InChIKeyZMNHXLRLMLNWGF-UHFFFAOYSA-N
MW520.16 g/mol
LogP6.25
Rot. Bonds5

About 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one

1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one (PubChem CID 121369922) has the molecular formula C32H42ClN3O and a molecular weight of 520.16 g/mol. Its IUPAC name is 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one
PubChem CID121369922
Molecular FormulaC32H42ClN3O
Molecular Weight520.16 g/mol
Exact Mass519.30
IUPAC Name1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one
SMILESCC(C)N1C(=O)C2(CCN(CCCC3c4ccccc4CCc4ccc(Cl)cc43)CC2)N2CCCCC12
InChIInChI=1S/C32H42ClN3O/c1-23(2)36-30-11-5-6-19-35(30)32(31(36)37)16-20-34(21-17-32)18-7-10-28-27-9-4-3-8-24(27)12-13-25-14-15-26(33)22-29(25)28/h3-4,8-9,14-15,22-23,28,30H,5-7,10-13,16-21H2,1-2H3
InChIKeyZMNHXLRLMLNWGF-UHFFFAOYSA-N
XLogP6.25
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.16
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one?
The IUPAC name of 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one (CID 121369922) is 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one is CC(C)N1C(=O)C2(CCN(CCCC3c4ccccc4CCc4ccc(Cl)cc43)CC2)N2CCCCC12.
What is the InChIKey of 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one?
The InChIKey is ZMNHXLRLMLNWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN3O/c1-23(2)36-30-11-5-6-19-35(30)32(31(36)37)16-20-34(21-17-32)18-7-10-28-27-9-4-3-8-24(27)12-13-25-14-15-26(33)22-29(25)28/h3-4,8-9,14-15,22-23,28,30H,5-7,10-13,16-21H2,1-2H3.
What are the key properties of 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one?
1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one has a molecular weight of 520.16 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]-1-propan-2-ylspiro[6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-3,4'-piperidine]-2-one is sourced from PubChem (CID 121369922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).