N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide

C27H30Cl2N4S — CID 143414936

IUPACN-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide
SMILES[H]/N=C(/c1cccc2nc(C)ccc12)N(C)CSCCCN1C[C@H]2C[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H30Cl2N4S/c1-18-7-9-21-22(5-3-6-25(21)31-18)26(30)32(2)17-34-12-4-11-33-15-20-14-27(20,16-33)19-8-10-23(28)24(29)13-19/h3,5-10,13,20,30H,4,11-12,14-17H2,1-2H3/b30-26-/t20-,27+/m1/s1
InChIKeyCSXAKPQNYSWVLP-JHDFWYLBSA-N
MW513.54 g/mol
LogP6.46
Rot. Bonds8

About N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide

N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide (PubChem CID 143414936) has the molecular formula C27H30Cl2N4S and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide
PubChem CID143414936
Molecular FormulaC27H30Cl2N4S
Molecular Weight513.54 g/mol
Exact Mass512.16
IUPAC NameN-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide
SMILES[H]/N=C(/c1cccc2nc(C)ccc12)N(C)CSCCCN1C[C@H]2C[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H30Cl2N4S/c1-18-7-9-21-22(5-3-6-25(21)31-18)26(30)32(2)17-34-12-4-11-33-15-20-14-27(20,16-33)19-8-10-23(28)24(29)13-19/h3,5-10,13,20,30H,4,11-12,14-17H2,1-2H3/b30-26-/t20-,27+/m1/s1
InChIKeyCSXAKPQNYSWVLP-JHDFWYLBSA-N
XLogP6.46
TPSA43.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide?
The IUPAC name of N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide (CID 143414936) is N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide.
What is the SMILES notation for N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide?
The canonical SMILES for N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide is [H]/N=C(/c1cccc2nc(C)ccc12)N(C)CSCCCN1C[C@H]2C[C@@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide?
The InChIKey is CSXAKPQNYSWVLP-JHDFWYLBSA-N. The full InChI is InChI=1S/C27H30Cl2N4S/c1-18-7-9-21-22(5-3-6-25(21)31-18)26(30)32(2)17-34-12-4-11-33-15-20-14-27(20,16-33)19-8-10-23(28)24(29)13-19/h3,5-10,13,20,30H,4,11-12,14-17H2,1-2H3/b30-26-/t20-,27+/m1/s1.
What are the key properties of N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide?
N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide has a molecular weight of 513.54 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanylmethyl]-N,2-dimethylquinoline-5-carboximidamide is sourced from PubChem (CID 143414936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).