12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

C21H23ClN6O — CID 142796170

IUPAC12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESCN1Cc2cc(Cl)cnc2-c2c(C3CCC(Oc4cccnn4)CC3)n[nH]c2C1
InChIInChI=1S/C21H23ClN6O/c1-28-11-14-9-15(22)10-23-20(14)19-17(12-28)25-27-21(19)13-4-6-16(7-5-13)29-18-3-2-8-24-26-18/h2-3,8-10,13,16H,4-7,11-12H2,1H3,(H,25,27)
InChIKeyLWBVYHIGHMQBJQ-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.97
Rot. Bonds3

About 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (PubChem CID 142796170) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.

Molecular Properties

Compound Name12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
PubChem CID142796170
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESCN1Cc2cc(Cl)cnc2-c2c(C3CCC(Oc4cccnn4)CC3)n[nH]c2C1
InChIInChI=1S/C21H23ClN6O/c1-28-11-14-9-15(22)10-23-20(14)19-17(12-28)25-27-21(19)13-4-6-16(7-5-13)29-18-3-2-8-24-26-18/h2-3,8-10,13,16H,4-7,11-12H2,1H3,(H,25,27)
InChIKeyLWBVYHIGHMQBJQ-UHFFFAOYSA-N
XLogP3.97
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene with MolForge

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Related Compounds

12-chloro-8-methyl-3-(4-pyridin-2-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
CID 142796190
tert-butyl 12-chloro-3-[4-(4-fluorophenoxy)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
CID 142796189
tert-butyl 12-chloro-3-[4-(6-methylpyrazin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
CID 142791252
12-chloro-3-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexyl]-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
CID 142791258
1-(4-pyridazin-3-yloxycyclohexyl)azetidin-3-amine
CID 141283371
3-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypyridazine
CID 90559434
(4-pyridazin-3-yloxypiperidin-1-yl)-pyridin-4-ylmethanone
CID 90559340
3-(azetidin-3-yloxy)pyridazine;hydrochloride
CID 72716200
(4-methylpiperazin-1-yl)-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]methanone
CID 100624368
[3-(dimethylamino)phenyl]-(4-pyridazin-3-yloxypiperidin-1-yl)methanone
CID 90559348
2-(4-chlorophenyl)-1-(4-pyridazin-3-yloxypiperidin-1-yl)ethanone
CID 90559291
3-(1-methylpyrrolidin-3-yl)pyridazine
CID 117105038

Frequently Asked Questions

What is the IUPAC name of 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The IUPAC name of 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (CID 142796170) is 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.
What is the SMILES notation for 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The canonical SMILES for 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is CN1Cc2cc(Cl)cnc2-c2c(C3CCC(Oc4cccnn4)CC3)n[nH]c2C1.
What is the InChIKey of 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The InChIKey is LWBVYHIGHMQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-28-11-14-9-15(22)10-23-20(14)19-17(12-28)25-27-21(19)13-4-6-16(7-5-13)29-18-3-2-8-24-26-18/h2-3,8-10,13,16H,4-7,11-12H2,1H3,(H,25,27).
What are the key properties of 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene has a molecular weight of 410.91 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-8-methyl-3-(4-pyridazin-3-yloxycyclohexyl)-4,5,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is sourced from PubChem (CID 142796170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).