N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

C26H30N6O2 — CID 22553448

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESO=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N6O2/c33-24(20-32-25-22(9-4-11-28-25)31-14-5-10-23(31)26(32)34)27-12-6-13-29-15-17-30(18-16-29)19-21-7-2-1-3-8-21/h1-5,7-11,14H,6,12-13,15-20H2,(H,27,33)
InChIKeyDZYGNYPIZNKNBW-UHFFFAOYSA-N
MW458.57 g/mol
LogP1.97
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (PubChem CID 22553448) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
PubChem CID22553448
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESO=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N6O2/c33-24(20-32-25-22(9-4-11-28-25)31-14-5-10-23(31)26(32)34)27-12-6-13-29-15-17-30(18-16-29)19-21-7-2-1-3-8-21/h1-5,7-11,14H,6,12-13,15-20H2,(H,27,33)
InChIKeyDZYGNYPIZNKNBW-UHFFFAOYSA-N
XLogP1.97
TPSA74.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-methylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553432
N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 44828480
2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22522552
N-[3-(azepan-1-yl)propyl]-5-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]furan-2-carboxamide
CID 50784386
2-(4-benzyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)-N-(3-phenylpropyl)acetamide
CID 53001131
N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553394
N-(2-morpholin-4-ylethyl)-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 46274016
N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 22580628
2-(12-bromo-7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide
CID 45100475
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 46274045
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888
N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328131

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (CID 22553448) is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The InChIKey is DZYGNYPIZNKNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c33-24(20-32-25-22(9-4-11-28-25)31-14-5-10-23(31)26(32)34)27-12-6-13-29-15-17-30(18-16-29)19-21-7-2-1-3-8-21/h1-5,7-11,14H,6,12-13,15-20H2,(H,27,33).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide has a molecular weight of 458.57 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is sourced from PubChem (CID 22553448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).