N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane

C30H39ClN4O2 — CID 167545141

IUPACN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane
SMILESC.CC1CCCC(C)N1CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C29H35ClN4O2.CH4/c1-19-6-5-7-20(2)34(19)18-28(36)33-26(17-23-8-3-4-9-25(23)30)27(35)13-11-21-10-12-24-22(16-21)14-15-32-29(24)31;/h3-4,8-10,12,14-16,19-20,26H,5-7,11,13,17-18H2,1-2H3,(H2,31,32)(H,33,36);1H4/t19?,20?,26-;/m0./s1
InChIKeyBRQLVVAMIDCPHN-FHUDVHSZSA-N
MW523.12 g/mol
LogP5.60
Rot. Bonds9

About N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane (PubChem CID 167545141) has the molecular formula C30H39ClN4O2 and a molecular weight of 523.12 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane
PubChem CID167545141
Molecular FormulaC30H39ClN4O2
Molecular Weight523.12 g/mol
Exact Mass522.28
IUPAC NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane
SMILESC.CC1CCCC(C)N1CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)CCc1ccc2c(N)nccc2c1
InChIInChI=1S/C29H35ClN4O2.CH4/c1-19-6-5-7-20(2)34(19)18-28(36)33-26(17-23-8-3-4-9-25(23)30)27(35)13-11-21-10-12-24-22(16-21)14-15-32-29(24)31;/h3-4,8-10,12,14-16,19-20,26H,5-7,11,13,17-18H2,1-2H3,(H2,31,32)(H,33,36);1H4/t19?,20?,26-;/m0./s1
InChIKeyBRQLVVAMIDCPHN-FHUDVHSZSA-N
XLogP5.60
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.12
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane?
The IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane (CID 167545141) is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane.
What is the SMILES notation for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane?
The canonical SMILES for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane is C.CC1CCCC(C)N1CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)CCc1ccc2c(N)nccc2c1.
What is the InChIKey of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane?
The InChIKey is BRQLVVAMIDCPHN-FHUDVHSZSA-N. The full InChI is InChI=1S/C29H35ClN4O2.CH4/c1-19-6-5-7-20(2)34(19)18-28(36)33-26(17-23-8-3-4-9-25(23)30)27(35)13-11-21-10-12-24-22(16-21)14-15-32-29(24)31;/h3-4,8-10,12,14-16,19-20,26H,5-7,11,13,17-18H2,1-2H3,(H2,31,32)(H,33,36);1H4/t19?,20?,26-;/m0./s1.
What are the key properties of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane?
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane has a molecular weight of 523.12 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(2-chlorophenyl)-3-oxopentan-2-yl]-2-(2,6-dimethylpiperidin-1-yl)acetamide;methane is sourced from PubChem (CID 167545141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).