8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C29H27N5O3 — CID 50757305

IUPAC8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cn4c(=O)c5cccn5c5cccnc54)cc3)CC2)cc1
InChIInChI=1S/C29H27N5O3/c1-37-24-12-10-23(11-13-24)31-16-18-32(19-17-31)28(35)22-8-6-21(7-9-22)20-34-27-25(4-2-14-30-27)33-15-3-5-26(33)29(34)36/h2-15H,16-20H2,1H3
InChIKeyWZTXQBNJRLVNPE-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.67
Rot. Bonds5

About 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 50757305) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID50757305
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cn4c(=O)c5cccn5c5cccnc54)cc3)CC2)cc1
InChIInChI=1S/C29H27N5O3/c1-37-24-12-10-23(11-13-24)31-16-18-32(19-17-31)28(35)22-8-6-21(7-9-22)20-34-27-25(4-2-14-30-27)33-15-3-5-26(33)29(34)36/h2-15H,16-20H2,1H3
InChIKeyWZTXQBNJRLVNPE-UHFFFAOYSA-N
XLogP3.67
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one 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

8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 46328093
1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-3-methylquinoxalin-2-one
CID 46324692
N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 50757189
4-benzyl-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021537
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35323460
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
4-[(4-methoxyphenyl)methyl]-2-(morpholine-4-carbonyl)pyrido[2,3-b]pyrazin-3-one
CID 134797092
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 22553602
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 48981634
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
CID 40696784

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 50757305) is 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is COc1ccc(N2CCN(C(=O)c3ccc(Cn4c(=O)c5cccn5c5cccnc54)cc3)CC2)cc1.
What is the InChIKey of 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is WZTXQBNJRLVNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-37-24-12-10-23(11-13-24)31-16-18-32(19-17-31)28(35)22-8-6-21(7-9-22)20-34-27-25(4-2-14-30-27)33-15-3-5-26(33)29(34)36/h2-15H,16-20H2,1H3.
What are the key properties of 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 493.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 50757305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).