2-[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]ethanol

C22H24ClN7O — CID 11385074

IUPAC2-[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]ethanol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCO)CC3)nc2n2cncc12
InChIInChI=1S/C22H24ClN7O/c1-15-3-2-4-16(23)20(15)27-21-18-13-24-14-30(18)22-17(25-21)5-6-19(26-22)29-9-7-28(8-10-29)11-12-31/h2-6,13-14,31H,7-12H2,1H3,(H,25,27)
InChIKeyIEVSCTYDBMFTDY-UHFFFAOYSA-N
MW437.94 g/mol
LogP3.10
Rot. Bonds5

About 2-[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]ethanol

2-[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]ethanol (PubChem CID 11385074) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 2-[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]ethanol.

Molecular Properties

Compound Name2-[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]ethanol
PubChem CID11385074
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name2-[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]ethanol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCO)CC3)nc2n2cncc12
InChIInChI=1S/C22H24ClN7O/c1-15-3-2-4-16(23)20(15)27-21-18-13-24-14-30(18)22-17(25-21)5-6-19(26-22)29-9-7-28(8-10-29)11-12-31/h2-6,13-14,31H,7-12H2,1H3,(H,25,27)
InChIKeyIEVSCTYDBMFTDY-UHFFFAOYSA-N
XLogP3.10
TPSA81.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[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]ethanol with MolForge

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Related Compounds

Bms-279700
CID 9844320
N-(2-chloro-6-methylphenyl)-12-(4-methylpiperazin-1-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9866128
N-(2-chloro-6-methylphenyl)-12-morpholin-4-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9908658
7-N-(2-chloro-6-methylphenyl)-12-N,12-N-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
CID 11175620
N-(2,6-dimethylphenyl)-12-piperazin-1-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 19605714
N-(2-chloro-6-methylphenyl)-8-(4-methylpiperazin-1-yl)imidazo[1,5-a]quinoxalin-4-amine
CID 21994789
(3-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744270
2-{[3-(2-Aminopyrimidin-4-yl)-2-(4-fluorophenyl)-imidazo[1,2-a]pyridin-7-ylmethyl]methylamino}ethanol
CID 24887880
2-(2,6-dichlorophenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 53373594
1-[6-[[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 67383552
3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
CID 49800150
2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine
CID 132274773

Frequently Asked Questions

What is the IUPAC name of 2-[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]ethanol?
The IUPAC name of 2-[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]ethanol (CID 11385074) is 2-[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]ethanol.
What is the SMILES notation for 2-[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]ethanol?
The canonical SMILES for 2-[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]ethanol is Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCO)CC3)nc2n2cncc12.
What is the InChIKey of 2-[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]ethanol?
The InChIKey is IEVSCTYDBMFTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-15-3-2-4-16(23)20(15)27-21-18-13-24-14-30(18)22-17(25-21)5-6-19(26-22)29-9-7-28(8-10-29)11-12-31/h2-6,13-14,31H,7-12H2,1H3,(H,25,27).
What are the key properties of 2-[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]ethanol?
2-[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]ethanol has a molecular weight of 437.94 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]ethanol is sourced from PubChem (CID 11385074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).