13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C23H26ClN5 — CID 10201473

IUPAC13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCn1cncc1CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H26ClN5/c1-27-16-25-14-20(27)15-28-9-11-29(12-10-28)23-21-7-6-19(24)13-18(21)5-4-17-3-2-8-26-22(17)23/h2-3,6-8,13-14,16,23H,4-5,9-12,15H2,1H3
InChIKeyYEWFVINNNOLKFX-UHFFFAOYSA-N
MW407.95 g/mol
LogP3.47
Rot. Bonds3

About 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 10201473) has the molecular formula C23H26ClN5 and a molecular weight of 407.95 g/mol. Its IUPAC name is 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID10201473
Molecular FormulaC23H26ClN5
Molecular Weight407.95 g/mol
Exact Mass407.19
IUPAC Name13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCn1cncc1CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H26ClN5/c1-27-16-25-14-20(27)15-28-9-11-29(12-10-28)23-21-7-6-19(24)13-18(21)5-4-17-3-2-8-26-22(17)23/h2-3,6-8,13-14,16,23H,4-5,9-12,15H2,1H3
InChIKeyYEWFVINNNOLKFX-UHFFFAOYSA-N
XLogP3.47
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 10201473) is 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Cn1cncc1CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is YEWFVINNNOLKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5/c1-27-16-25-14-20(27)15-28-9-11-29(12-10-28)23-21-7-6-19(24)13-18(21)5-4-17-3-2-8-26-22(17)23/h2-3,6-8,13-14,16,23H,4-5,9-12,15H2,1H3.
What are the key properties of 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 407.95 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 10201473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).