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

C20H21ClN6O3 — CID 68887175

IUPAC12-[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
SMILESCc1cccc(Cl)c1Nc1nc2c(=O)cc(N(CCO)CCO)[nH]c2n2cncc12
InChIInChI=1S/C20H21ClN6O3/c1-12-3-2-4-13(21)17(12)24-19-14-10-22-11-27(14)20-18(25-19)15(30)9-16(23-20)26(5-7-28)6-8-29/h2-4,9-11,28-29H,5-8H2,1H3,(H,23,30)(H,24,25)
InChIKeyKHXIXSWGRYLVRC-UHFFFAOYSA-N
MW428.88 g/mol
LogP2.07
Rot. Bonds7

About 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

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 (PubChem CID 68887175) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID68887175
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Name12-[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
SMILESCc1cccc(Cl)c1Nc1nc2c(=O)cc(N(CCO)CCO)[nH]c2n2cncc12
InChIInChI=1S/C20H21ClN6O3/c1-12-3-2-4-13(21)17(12)24-19-14-10-22-11-27(14)20-18(25-19)15(30)9-16(23-20)26(5-7-28)6-8-29/h2-4,9-11,28-29H,5-8H2,1H3,(H,23,30)(H,24,25)
InChIKeyKHXIXSWGRYLVRC-UHFFFAOYSA-N
XLogP2.07
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid
CID 54197148
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
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
[(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
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
4-N-(2,6-dimethylphenyl)-8-N,8-N-dimethylimidazo[1,5-a]quinoxaline-4,8-diamine
CID 59956406
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
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
2-chloro-N-(2-chloro-6-methylphenyl)-5-methylpyrimidin-4-amine
CID 79073312
4-N-(2-chloro-6-methylphenyl)-8-N-[4-(dimethylamino)butyl]-7-(2-morpholin-4-ylethoxy)imidazo[1,5-a]quinoxaline-4,8-diamine
CID 54104960
6-chloro-N-(2-chloro-6-methylphenyl)-2,5-dimethylpyrimidin-4-amine
CID 66256721
N-(2-chloro-6-methylphenyl)-9-methoxyimidazo[1,5-a]quinoxalin-3-amine
CID 67655468

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Cl)c1Nc1nc2c(=O)cc(N(CCO)CCO)[nH]c2n2cncc12.
What is the InChIKey of 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?
The InChIKey is KHXIXSWGRYLVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-12-3-2-4-13(21)17(12)24-19-14-10-22-11-27(14)20-18(25-19)15(30)9-16(23-20)26(5-7-28)6-8-29/h2-4,9-11,28-29H,5-8H2,1H3,(H,23,30)(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 428.88 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68887175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).