3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H19ClN8 — CID 136980290

IUPAC3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClc1[nH]nc2ccc(CN3CCC(c4nnn5cnc6[nH]ccc6c45)CC3)cc12
InChIInChI=1S/C20H19ClN8/c21-19-15-9-12(1-2-16(15)24-26-19)10-28-7-4-13(5-8-28)17-18-14-3-6-22-20(14)23-11-29(18)27-25-17/h1-3,6,9,11,13,22H,4-5,7-8,10H2,(H,24,26)
InChIKeyDJNJXZRJRIANNM-UHFFFAOYSA-N
MW406.88 g/mol
LogP3.51
Rot. Bonds3

About 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 136980290) has the molecular formula C20H19ClN8 and a molecular weight of 406.88 g/mol. Its IUPAC name is 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID136980290
Molecular FormulaC20H19ClN8
Molecular Weight406.88 g/mol
Exact Mass406.14
IUPAC Name3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClc1[nH]nc2ccc(CN3CCC(c4nnn5cnc6[nH]ccc6c45)CC3)cc12
InChIInChI=1S/C20H19ClN8/c21-19-15-9-12(1-2-16(15)24-26-19)10-28-7-4-13(5-8-28)17-18-14-3-6-22-20(14)23-11-29(18)27-25-17/h1-3,6,9,11,13,22H,4-5,7-8,10H2,(H,24,26)
InChIKeyDJNJXZRJRIANNM-UHFFFAOYSA-N
XLogP3.51
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 136980290) is 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Clc1[nH]nc2ccc(CN3CCC(c4nnn5cnc6[nH]ccc6c45)CC3)cc12.
What is the InChIKey of 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is DJNJXZRJRIANNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8/c21-19-15-9-12(1-2-16(15)24-26-19)10-28-7-4-13(5-8-28)17-18-14-3-6-22-20(14)23-11-29(18)27-25-17/h1-3,6,9,11,13,22H,4-5,7-8,10H2,(H,24,26).
What are the key properties of 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 406.88 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chloro-2H-indazol-5-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 136980290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).