1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one

C31H38ClN3O — CID 159909756

IUPAC1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one
SMILESC#CCCCCCCCCC(=O)N1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C31H38ClN3O/c1-2-3-4-5-6-7-8-9-17-29(36)35-20-18-31(19-21-35)23-26-14-10-11-16-28(26)34-30(31)33-24-25-13-12-15-27(32)22-25/h1,10-16,22H,3-9,17-21,23-24H2,(H,33,34)
InChIKeyNXAOTRKODJBZSA-UHFFFAOYSA-N
MW504.12 g/mol
LogP7.27
Rot. Bonds10

About 1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one

1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one (PubChem CID 159909756) has the molecular formula C31H38ClN3O and a molecular weight of 504.12 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one
PubChem CID159909756
Molecular FormulaC31H38ClN3O
Molecular Weight504.12 g/mol
Exact Mass503.27
IUPAC Name1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one
SMILESC#CCCCCCCCCC(=O)N1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C31H38ClN3O/c1-2-3-4-5-6-7-8-9-17-29(36)35-20-18-31(19-21-35)23-26-14-10-11-16-28(26)34-30(31)33-24-25-13-12-15-27(32)22-25/h1,10-16,22H,3-9,17-21,23-24H2,(H,33,34)
InChIKeyNXAOTRKODJBZSA-UHFFFAOYSA-N
XLogP7.27
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.12
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one?
The IUPAC name of 1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one (CID 159909756) is 1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one is C#CCCCCCCCCC(=O)N1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one?
The InChIKey is NXAOTRKODJBZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O/c1-2-3-4-5-6-7-8-9-17-29(36)35-20-18-31(19-21-35)23-26-14-10-11-16-28(26)34-30(31)33-24-25-13-12-15-27(32)22-25/h1,10-16,22H,3-9,17-21,23-24H2,(H,33,34).
What are the key properties of 1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one?
1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one has a molecular weight of 504.12 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one is sourced from PubChem (CID 159909756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).