N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride

C29H30Cl4N4O3S — CID 66868662

IUPACN-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride
SMILESCl.Cl.Cl.O=S(=O)(Nc1ccc(Oc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)nc1)c1cccnc1
InChIInChI=1S/C29H27ClN4O3S.3ClH/c30-22-7-5-21(6-8-22)29(13-2-14-29)28-26-17-24(10-4-20(26)12-16-32-28)37-27-11-9-23(18-33-27)34-38(35,36)25-3-1-15-31-19-25;;;/h1,3-11,15,17-19,28,32,34H,2,12-14,16H2;3*1H
InChIKeyXXGHTZVWWGBYQP-UHFFFAOYSA-N
MW656.46 g/mol
LogP7.30
Rot. Bonds7

About N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride

N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride (PubChem CID 66868662) has the molecular formula C29H30Cl4N4O3S and a molecular weight of 656.46 g/mol. Its IUPAC name is N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride.

Molecular Properties

Compound NameN-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride
PubChem CID66868662
Molecular FormulaC29H30Cl4N4O3S
Molecular Weight656.46 g/mol
Exact Mass654.08
IUPAC NameN-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride
SMILESCl.Cl.Cl.O=S(=O)(Nc1ccc(Oc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)nc1)c1cccnc1
InChIInChI=1S/C29H27ClN4O3S.3ClH/c30-22-7-5-21(6-8-22)29(13-2-14-29)28-26-17-24(10-4-20(26)12-16-32-28)37-27-11-9-23(18-33-27)34-38(35,36)25-3-1-15-31-19-25;;;/h1,3-11,15,17-19,28,32,34H,2,12-14,16H2;3*1H
InChIKeyXXGHTZVWWGBYQP-UHFFFAOYSA-N
XLogP7.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.46
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride?
The IUPAC name of N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride (CID 66868662) is N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride.
What is the SMILES notation for N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride?
The canonical SMILES for N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride is Cl.Cl.Cl.O=S(=O)(Nc1ccc(Oc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)nc1)c1cccnc1.
What is the InChIKey of N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride?
The InChIKey is XXGHTZVWWGBYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3S.3ClH/c30-22-7-5-21(6-8-22)29(13-2-14-29)28-26-17-24(10-4-20(26)12-16-32-28)37-27-11-9-23(18-33-27)34-38(35,36)25-3-1-15-31-19-25;;;/h1,3-11,15,17-19,28,32,34H,2,12-14,16H2;3*1H.
What are the key properties of N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride?
N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride has a molecular weight of 656.46 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-3-pyridinyl]pyridine-3-sulfonamide;trihydrochloride is sourced from PubChem (CID 66868662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).