(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

C21H20ClN5O — CID 139357337

IUPAC(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc3cc4cc(Cl)ccc4nc3n3ccnc23)C[C@H](C)N1
InChIInChI=1S/C21H20ClN5O/c1-12-10-26(11-13(2)24-12)21(28)17-9-15-7-14-8-16(22)3-4-18(14)25-19(15)27-6-5-23-20(17)27/h3-9,12-13,24H,10-11H2,1-2H3/t12-,13+
InChIKeyDXQKFWIWMGSJKP-BETUJISGSA-N
MW393.88 g/mol
LogP3.51
Rot. Bonds1

About (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone

(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 139357337) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID139357337
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc3cc4cc(Cl)ccc4nc3n3ccnc23)C[C@H](C)N1
InChIInChI=1S/C21H20ClN5O/c1-12-10-26(11-13(2)24-12)21(28)17-9-15-7-14-8-16(22)3-4-18(14)25-19(15)27-6-5-23-20(17)27/h3-9,12-13,24H,10-11H2,1-2H3/t12-,13+
InChIKeyDXQKFWIWMGSJKP-BETUJISGSA-N
XLogP3.51
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone 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 (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone (CID 139357337) is (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2cc3cc4cc(Cl)ccc4nc3n3ccnc23)C[C@H](C)N1.
What is the InChIKey of (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is DXQKFWIWMGSJKP-BETUJISGSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-12-10-26(11-13(2)24-12)21(28)17-9-15-7-14-8-16(22)3-4-18(14)25-19(15)27-6-5-23-20(17)27/h3-9,12-13,24H,10-11H2,1-2H3/t12-,13+.
What are the key properties of (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone?
(5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 393.88 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 139357337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).