12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C14H16ClN7 — CID 71547282

IUPAC12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESC[C@H]1CN(c2nc3ncc(Cl)cc3n3cnnc23)CCN1C
InChIInChI=1S/C14H16ClN7/c1-9-7-21(4-3-20(9)2)13-14-19-17-8-22(14)11-5-10(15)6-16-12(11)18-13/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyMLLMVCNLOSRTGN-VIFPVBQESA-N
MW317.78 g/mol
LogP1.47
Rot. Bonds1

About 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 71547282) has the molecular formula C14H16ClN7 and a molecular weight of 317.78 g/mol. Its IUPAC name is 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID71547282
Molecular FormulaC14H16ClN7
Molecular Weight317.78 g/mol
Exact Mass317.12
IUPAC Name12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESC[C@H]1CN(c2nc3ncc(Cl)cc3n3cnnc23)CCN1C
InChIInChI=1S/C14H16ClN7/c1-9-7-21(4-3-20(9)2)13-14-19-17-8-22(14)11-5-10(15)6-16-12(11)18-13/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyMLLMVCNLOSRTGN-VIFPVBQESA-N
XLogP1.47
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 71547282) is 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is C[C@H]1CN(c2nc3ncc(Cl)cc3n3cnnc23)CCN1C.
What is the InChIKey of 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is MLLMVCNLOSRTGN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16ClN7/c1-9-7-21(4-3-20(9)2)13-14-19-17-8-22(14)11-5-10(15)6-16-12(11)18-13/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1.
What are the key properties of 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 317.78 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-7-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 71547282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).