3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen

C55H72N6O2S — CID 159192287

IUPAC3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)c2cccc3ccncc23)c1.Cc1cccc2cnccc12.[H][H]
InChIInChI=1S/C27H33N3O2S.C18H28N2.C10H9N.H2/c1-3-4-5-6-15-30-18-24-25(19-30)27(24,2)21-10-8-11-22(16-21)29-33(31,32)26-12-7-9-20-13-14-28-17-23(20)26;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;1-8-3-2-4-9-7-11-6-5-10(8)9;/h7-14,16-17,24-25,29H,3-6,15,18-19H2,1-2H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;2-7H,1H3;1H
InChIKeyKOFVKAYLKKKMFT-UHFFFAOYSA-N
MW881.29 g/mol
LogP11.89
Rot. Bonds15

About 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen

3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen (PubChem CID 159192287) has the molecular formula C55H72N6O2S and a molecular weight of 881.29 g/mol. Its IUPAC name is 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen.

Molecular Properties

Compound Name3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen
PubChem CID159192287
Molecular FormulaC55H72N6O2S
Molecular Weight881.29 g/mol
Exact Mass880.54
IUPAC Name3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen
SMILESCCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)c2cccc3ccncc23)c1.Cc1cccc2cnccc12.[H][H]
InChIInChI=1S/C27H33N3O2S.C18H28N2.C10H9N.H2/c1-3-4-5-6-15-30-18-24-25(19-30)27(24,2)21-10-8-11-22(16-21)29-33(31,32)26-12-7-9-20-13-14-28-17-23(20)26;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;1-8-3-2-4-9-7-11-6-5-10(8)9;/h7-14,16-17,24-25,29H,3-6,15,18-19H2,1-2H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;2-7H,1H3;1H
InChIKeyKOFVKAYLKKKMFT-UHFFFAOYSA-N
XLogP11.89
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.29
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen?
The IUPAC name of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen (CID 159192287) is 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen.
What is the SMILES notation for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen?
The canonical SMILES for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen is CCCCCCN1CC2C(C1)C2(C)c1cccc(N)c1.CCCCCCN1CC2C(C1)C2(C)c1cccc(NS(=O)(=O)c2cccc3ccncc23)c1.Cc1cccc2cnccc12.[H][H].
What is the InChIKey of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen?
The InChIKey is KOFVKAYLKKKMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S.C18H28N2.C10H9N.H2/c1-3-4-5-6-15-30-18-24-25(19-30)27(24,2)21-10-8-11-22(16-21)29-33(31,32)26-12-7-9-20-13-14-28-17-23(20)26;1-3-4-5-6-10-20-12-16-17(13-20)18(16,2)14-8-7-9-15(19)11-14;1-8-3-2-4-9-7-11-6-5-10(8)9;/h7-14,16-17,24-25,29H,3-6,15,18-19H2,1-2H3;7-9,11,16-17H,3-6,10,12-13,19H2,1-2H3;2-7H,1H3;1H.
What are the key properties of 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen?
3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen has a molecular weight of 881.29 g/mol, XLogP of 11.89, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)aniline;N-[3-(3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]isoquinoline-8-sulfonamide;5-methylisoquinoline;molecular hydrogen is sourced from PubChem (CID 159192287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).