13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C24H23ClN4 — CID 155521446

IUPAC13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ccncn2)CC1
InChIInChI=1S/C24H23ClN4/c25-20-5-6-22-19(14-20)4-3-18-2-1-10-27-24(18)23(22)17-8-12-29(13-9-17)15-21-7-11-26-16-28-21/h1-2,5-7,10-11,14,16H,3-4,8-9,12-13,15H2
InChIKeyBMIWNDUSWHNGHB-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.72
Rot. Bonds2

About 13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 155521446) has the molecular formula C24H23ClN4 and a molecular weight of 402.93 g/mol. Its IUPAC name is 13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID155521446
Molecular FormulaC24H23ClN4
Molecular Weight402.93 g/mol
Exact Mass402.16
IUPAC Name13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ccncn2)CC1
InChIInChI=1S/C24H23ClN4/c25-20-5-6-22-19(14-20)4-3-18-2-1-10-27-24(18)23(22)17-8-12-29(13-9-17)15-21-7-11-26-16-28-21/h1-2,5-7,10-11,14,16H,3-4,8-9,12-13,15H2
InChIKeyBMIWNDUSWHNGHB-UHFFFAOYSA-N
XLogP4.72
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-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-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 155521446) is 13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-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-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ccncn2)CC1.
What is the InChIKey of 13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is BMIWNDUSWHNGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4/c25-20-5-6-22-19(14-20)4-3-18-2-1-10-27-24(18)23(22)17-8-12-29(13-9-17)15-21-7-11-26-16-28-21/h1-2,5-7,10-11,14,16H,3-4,8-9,12-13,15H2.
What are the key properties of 13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 402.93 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 155521446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).