12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine

C16H19N7 — CID 177147628

IUPAC12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine
SMILESCc1c2c(nc3nc(NCCn4ccnc4)nc(N)c13)CCC2
InChIInChI=1S/C16H19N7/c1-10-11-3-2-4-12(11)20-15-13(10)14(17)21-16(22-15)19-6-8-23-7-5-18-9-23/h5,7,9H,2-4,6,8H2,1H3,(H3,17,19,20,21,22)
InChIKeyYUPUWLJAVOLQEC-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.71
Rot. Bonds4

About 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine

12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine (PubChem CID 177147628) has the molecular formula C16H19N7 and a molecular weight of 309.38 g/mol. Its IUPAC name is 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine.

Molecular Properties

Compound Name12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine
PubChem CID177147628
Molecular FormulaC16H19N7
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine
SMILESCc1c2c(nc3nc(NCCn4ccnc4)nc(N)c13)CCC2
InChIInChI=1S/C16H19N7/c1-10-11-3-2-4-12(11)20-15-13(10)14(17)21-16(22-15)19-6-8-23-7-5-18-9-23/h5,7,9H,2-4,6,8H2,1H3,(H3,17,19,20,21,22)
InChIKeyYUPUWLJAVOLQEC-UHFFFAOYSA-N
XLogP1.71
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine with MolForge

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Related Compounds

4-chloro-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydroquinazolin-2-amine
CID 82461164
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CID 103359501
4-N-(2-imidazol-1-ylethyl)-5-methylpyrimidine-4,6-diamine
CID 80808824
2-N-(2-imidazol-1-ylethyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 80780690
2-hydrazinyl-N-(2-imidazol-1-ylethyl)-5-methylpyrimidin-4-amine
CID 80896447
N-(3-imidazol-1-yl-2-methylpropyl)-2-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 136522247
4-N-(2-imidazol-1-ylethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80809045
2-N,2-N-diethyl-4-N-(3-imidazol-1-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 80757025
6-ethoxy-4-N-ethyl-2-N-(2-imidazol-1-ylethyl)-1,3,5-triazine-2,4-diamine
CID 80809601
2-cyclopropyl-6-hydrazinyl-N-(2-imidazol-1-ylethyl)-5-methylpyrimidin-4-amine
CID 80995126
6-ethoxy-2-N-(2-imidazol-1-ylethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80802958
3-N-(2-imidazol-1-ylethyl)quinoxaline-2,3-diamine
CID 102983953

Frequently Asked Questions

What is the IUPAC name of 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine?
The IUPAC name of 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine (CID 177147628) is 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine.
What is the SMILES notation for 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine?
The canonical SMILES for 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine is Cc1c2c(nc3nc(NCCn4ccnc4)nc(N)c13)CCC2.
What is the InChIKey of 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine?
The InChIKey is YUPUWLJAVOLQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7/c1-10-11-3-2-4-12(11)20-15-13(10)14(17)21-16(22-15)19-6-8-23-7-5-18-9-23/h5,7,9H,2-4,6,8H2,1H3,(H3,17,19,20,21,22).
What are the key properties of 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine?
12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine has a molecular weight of 309.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N-(2-imidazol-1-ylethyl)-8-methyl-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaene-10,12-diamine is sourced from PubChem (CID 177147628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).