N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide

C25H28N4O2 — CID 39235528

IUPACN-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)Nc1ccc(N2CCCCC2)c2ccncc12
InChIInChI=1S/C25H28N4O2/c30-24(10-7-14-27-25(31)19-8-3-1-4-9-19)28-22-11-12-23(29-16-5-2-6-17-29)20-13-15-26-18-21(20)22/h1,3-4,8-9,11-13,15,18H,2,5-7,10,14,16-17H2,(H,27,31)(H,28,30)
InChIKeyKXWRNZFRCCXCGV-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.37
Rot. Bonds7

About N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide

N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide (PubChem CID 39235528) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide.

Molecular Properties

Compound NameN-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide
PubChem CID39235528
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)Nc1ccc(N2CCCCC2)c2ccncc12
InChIInChI=1S/C25H28N4O2/c30-24(10-7-14-27-25(31)19-8-3-1-4-9-19)28-22-11-12-23(29-16-5-2-6-17-29)20-13-15-26-18-21(20)22/h1,3-4,8-9,11-13,15,18H,2,5-7,10,14,16-17H2,(H,27,31)(H,28,30)
InChIKeyKXWRNZFRCCXCGV-UHFFFAOYSA-N
XLogP4.37
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide
CID 26075000
3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide
CID 71889673
2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 25413509
2-(9-oxoacridin-10-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 55501395
2-cyclohexyloxy-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 71889674
4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 17472994
2-(4-methoxyphenyl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 26074503
2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 37314091
N-[4-oxo-4-(pyridin-3-ylamino)butyl]benzamide
CID 39761141
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(5-piperidin-1-ylisoquinolin-8-yl)propanamide
CID 26074590
2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 95154351
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 95154350

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide?
The IUPAC name of N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide (CID 39235528) is N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide.
What is the SMILES notation for N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide?
The canonical SMILES for N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide is O=C(CCCNC(=O)c1ccccc1)Nc1ccc(N2CCCCC2)c2ccncc12.
What is the InChIKey of N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide?
The InChIKey is KXWRNZFRCCXCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-24(10-7-14-27-25(31)19-8-3-1-4-9-19)28-22-11-12-23(29-16-5-2-6-17-29)20-13-15-26-18-21(20)22/h1,3-4,8-9,11-13,15,18H,2,5-7,10,14,16-17H2,(H,27,31)(H,28,30).
What are the key properties of N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide?
N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide has a molecular weight of 416.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide is sourced from PubChem (CID 39235528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).