N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide

C33H43N5O5S — CID 22665632

IUPACN-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide
SMILESCc1c(C)c(S(=O)(=O)NCC(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C33H43N5O5S/c1-20-21(2)30(22(3)25-11-13-33(4,5)43-29(20)25)44(41,42)36-19-28(39)37-27(32(40)38-15-7-6-8-16-38)18-23-9-10-26-24(17-23)12-14-35-31(26)34/h9-10,12,14,17,27,36H,6-8,11,13,15-16,18-19H2,1-5H3,(H2,34,35)(H,37,39)
InChIKeyASSJINMPZYFYOZ-UHFFFAOYSA-N
MW621.80 g/mol
LogP3.86
Rot. Bonds8

About N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide

N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide (PubChem CID 22665632) has the molecular formula C33H43N5O5S and a molecular weight of 621.80 g/mol. Its IUPAC name is N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide
PubChem CID22665632
Molecular FormulaC33H43N5O5S
Molecular Weight621.80 g/mol
Exact Mass621.30
IUPAC NameN-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide
SMILESCc1c(C)c(S(=O)(=O)NCC(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C33H43N5O5S/c1-20-21(2)30(22(3)25-11-13-33(4,5)43-29(20)25)44(41,42)36-19-28(39)37-27(32(40)38-15-7-6-8-16-38)18-23-9-10-26-24(17-23)12-14-35-31(26)34/h9-10,12,14,17,27,36H,6-8,11,13,15-16,18-19H2,1-5H3,(H2,34,35)(H,37,39)
InChIKeyASSJINMPZYFYOZ-UHFFFAOYSA-N
XLogP3.86
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.80
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide?
The IUPAC name of N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide (CID 22665632) is N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide.
What is the SMILES notation for N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide?
The canonical SMILES for N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide is Cc1c(C)c(S(=O)(=O)NCC(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide?
The InChIKey is ASSJINMPZYFYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O5S/c1-20-21(2)30(22(3)25-11-13-33(4,5)43-29(20)25)44(41,42)36-19-28(39)37-27(32(40)38-15-7-6-8-16-38)18-23-9-10-26-24(17-23)12-14-35-31(26)34/h9-10,12,14,17,27,36H,6-8,11,13,15-16,18-19H2,1-5H3,(H2,34,35)(H,37,39).
What are the key properties of N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide?
N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide has a molecular weight of 621.80 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetamide is sourced from PubChem (CID 22665632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).