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

C26H29ClN6O2 — CID 46274045

IUPACN-[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
SMILESCc1ccc(Cl)cc1N1CCN(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1
InChIInChI=1S/C26H29ClN6O2/c1-19-6-7-20(27)18-23(19)31-16-14-30(15-17-31)13-10-28-24(34)8-12-33-25-21(4-2-9-29-25)32-11-3-5-22(32)26(33)35/h2-7,9,11,18H,8,10,12-17H2,1H3,(H,28,34)
InChIKeyGVXVIDXBVUORSX-UHFFFAOYSA-N
MW493.01 g/mol
LogP2.94
Rot. Bonds7

About 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

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 (PubChem CID 46274045) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID46274045
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC NameN-[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
SMILESCc1ccc(Cl)cc1N1CCN(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1
InChIInChI=1S/C26H29ClN6O2/c1-19-6-7-20(27)18-23(19)31-16-14-30(15-17-31)13-10-28-24(34)8-12-33-25-21(4-2-9-29-25)32-11-3-5-22(32)26(33)35/h2-7,9,11,18H,8,10,12-17H2,1H3,(H,28,34)
InChIKeyGVXVIDXBVUORSX-UHFFFAOYSA-N
XLogP2.94
TPSA74.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1.
What is the InChIKey of 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?
The InChIKey is GVXVIDXBVUORSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-19-6-7-20(27)18-23(19)31-16-14-30(15-17-31)13-10-28-24(34)8-12-33-25-21(4-2-9-29-25)32-11-3-5-22(32)26(33)35/h2-7,9,11,18H,8,10,12-17H2,1H3,(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 493.01 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46274045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).