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

C20H20ClN7 — CID 19605637

IUPAC12-(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
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCC(N)C3)nc2n2cncc12
InChIInChI=1S/C20H20ClN7/c1-12-3-2-4-14(21)18(12)26-19-16-9-23-11-28(16)20-15(24-19)5-6-17(25-20)27-8-7-13(22)10-27/h2-6,9,11,13H,7-8,10,22H2,1H3,(H,24,26)
InChIKeyNNGYALDRCGUUJY-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.52
Rot. Bonds3

About 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

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 (PubChem CID 19605637) has the molecular formula C20H20ClN7 and a molecular weight of 393.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID19605637
Molecular FormulaC20H20ClN7
Molecular Weight393.88 g/mol
Exact Mass393.15
IUPAC Name12-(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
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N3CCC(N)C3)nc2n2cncc12
InChIInChI=1S/C20H20ClN7/c1-12-3-2-4-14(21)18(12)26-19-16-9-23-11-28(16)20-15(24-19)5-6-17(25-20)27-8-7-13(22)10-27/h2-6,9,11,13H,7-8,10,22H2,1H3,(H,24,26)
InChIKeyNNGYALDRCGUUJY-UHFFFAOYSA-N
XLogP3.52
TPSA84.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
[(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
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
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
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
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-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid
CID 54197148
4-N-(2,6-dimethylphenyl)-8-N,8-N-dimethylimidazo[1,5-a]quinoxaline-4,8-diamine
CID 59956406
(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-amine
CID 67001485
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Cl)c1Nc1nc2ccc(N3CCC(N)C3)nc2n2cncc12.
What is the InChIKey of 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?
The InChIKey is NNGYALDRCGUUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7/c1-12-3-2-4-14(21)18(12)26-19-16-9-23-11-28(16)20-15(24-19)5-6-17(25-20)27-8-7-13(22)10-27/h2-6,9,11,13H,7-8,10,22H2,1H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 393.88 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19605637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).