3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol

C23H26ClN7O2 — CID 19605710

IUPAC3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CC(O)CO)CC3)nc2n2cncc12
InChIInChI=1S/C23H26ClN7O2/c1-15-3-2-4-17(24)21(15)28-22-19-11-25-14-31(19)23-18(26-22)5-6-20(27-23)30-9-7-29(8-10-30)12-16(33)13-32/h2-6,11,14,16,32-33H,7-10,12-13H2,1H3,(H,26,28)
InChIKeyHIWJFHBGLTVRII-UHFFFAOYSA-N
MW467.96 g/mol
LogP2.46
Rot. Bonds6

About 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol

3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol (PubChem CID 19605710) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol
PubChem CID19605710
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CC(O)CO)CC3)nc2n2cncc12
InChIInChI=1S/C23H26ClN7O2/c1-15-3-2-4-17(24)21(15)28-22-19-11-25-14-31(19)23-18(26-22)5-6-20(27-23)30-9-7-29(8-10-30)12-16(33)13-32/h2-6,11,14,16,32-33H,7-10,12-13H2,1H3,(H,26,28)
InChIKeyHIWJFHBGLTVRII-UHFFFAOYSA-N
XLogP2.46
TPSA102.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol with MolForge

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Related Compounds

2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol
CID 19605716
[(2S)-4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-2-yl]methanol
CID 11281683
12-(3-aminopyrrolidin-1-yl)-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 19605637
N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide
CID 19605676
1-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperidin-4-ol
CID 19605674
2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol
CID 19605667
10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
CID 54170912
[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid
CID 54197148
12-[bis(2-hydroxyethyl)amino]-7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,11-pentaen-10-one
CID 68887175
7-N-(2-chloro-6-methylphenyl)-11-N-[2-(dimethylamino)ethyl]-11-N-methyl-2,4,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-7,11-diamine
CID 11281301
4-N-(2,6-dimethylphenyl)-8-N,8-N-dimethylimidazo[1,5-a]quinoxaline-4,8-diamine
CID 59956406
4-[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-1-yl]piperazine-1-carbaldehyde
CID 57028499

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol (CID 19605710) is 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol is Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CC(O)CO)CC3)nc2n2cncc12.
What is the InChIKey of 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol?
The InChIKey is HIWJFHBGLTVRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-15-3-2-4-17(24)21(15)28-22-19-11-25-14-31(19)23-18(26-22)5-6-20(27-23)30-9-7-29(8-10-30)12-16(33)13-32/h2-6,11,14,16,32-33H,7-10,12-13H2,1H3,(H,26,28).
What are the key properties of 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol?
3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol has a molecular weight of 467.96 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]propane-1,2-diol is sourced from PubChem (CID 19605710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).