N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide

C29H32N4O4S — CID 22665658

IUPACN-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4c(N)nccc4c3)C(=O)N3CCC(C)CC3)cc2c1
InChIInChI=1S/C29H32N4O4S/c1-19-10-13-33(14-11-19)29(34)27(16-20-3-8-26-22(15-20)9-12-31-28(26)30)32-38(35,36)25-7-5-21-4-6-24(37-2)17-23(21)18-25/h3-9,12,15,17-19,27,32H,10-11,13-14,16H2,1-2H3,(H2,30,31)
InChIKeyPYEVADFTHRFWHY-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.13
Rot. Bonds7

About N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide

N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide (PubChem CID 22665658) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
PubChem CID22665658
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC NameN-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide
SMILESCOc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4c(N)nccc4c3)C(=O)N3CCC(C)CC3)cc2c1
InChIInChI=1S/C29H32N4O4S/c1-19-10-13-33(14-11-19)29(34)27(16-20-3-8-26-22(15-20)9-12-31-28(26)30)32-38(35,36)25-7-5-21-4-6-24(37-2)17-23(21)18-25/h3-9,12,15,17-19,27,32H,10-11,13-14,16H2,1-2H3,(H2,30,31)
InChIKeyPYEVADFTHRFWHY-UHFFFAOYSA-N
XLogP4.13
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide?
The IUPAC name of N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide (CID 22665658) is N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide is COc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4c(N)nccc4c3)C(=O)N3CCC(C)CC3)cc2c1.
What is the InChIKey of N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide?
The InChIKey is PYEVADFTHRFWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-19-10-13-33(14-11-19)29(34)27(16-20-3-8-26-22(15-20)9-12-31-28(26)30)32-38(35,36)25-7-5-21-4-6-24(37-2)17-23(21)18-25/h3-9,12,15,17-19,27,32H,10-11,13-14,16H2,1-2H3,(H2,30,31).
What are the key properties of N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide?
N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide has a molecular weight of 532.67 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-aminoisoquinolin-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-7-methoxynaphthalene-2-sulfonamide is sourced from PubChem (CID 22665658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).