[(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

C21H22ClN7O — CID 11281683

IUPAC[(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
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@H](CO)C3)nc2n2cncc12
InChIInChI=1S/C21H22ClN7O/c1-13-3-2-4-15(22)19(13)27-20-17-9-23-12-29(17)21-16(25-20)5-6-18(26-21)28-8-7-24-14(10-28)11-30/h2-6,9,12,14,24,30H,7-8,10-11H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyOOCDCJVAHKFZHI-AWEZNQCLSA-N
MW423.91 g/mol
LogP2.75
Rot. Bonds4

About [(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

[(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 (PubChem CID 11281683) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11281683
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name[(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
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@H](CO)C3)nc2n2cncc12
InChIInChI=1S/C21H22ClN7O/c1-13-3-2-4-15(22)19(13)27-20-17-9-23-12-29(17)21-16(25-20)5-6-18(26-21)28-8-7-24-14(10-28)11-30/h2-6,9,12,14,24,30H,7-8,10-11H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyOOCDCJVAHKFZHI-AWEZNQCLSA-N
XLogP2.75
TPSA90.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

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
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
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-[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
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
N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]-2H-imidazo[1,5-a]quinoxalin-10-ium-4-amine
CID 24963039

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@H](CO)C3)nc2n2cncc12.
What is the InChIKey of [(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?
The InChIKey is OOCDCJVAHKFZHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-13-3-2-4-15(22)19(13)27-20-17-9-23-12-29(17)21-16(25-20)5-6-18(26-21)28-8-7-24-14(10-28)11-30/h2-6,9,12,14,24,30H,7-8,10-11H2,1H3,(H,25,27)/t14-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 423.91 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11281683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).