N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

C18H21N7 — CID 666095

IUPACN-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)nn1c(NCCCn3ccnc3)cc(C)nc21
InChIInChI=1S/C18H21N7/c1-12-9-13(2)21-17-16(12)18-22-14(3)10-15(25(18)23-17)20-5-4-7-24-8-6-19-11-24/h6,8-11,20H,4-5,7H2,1-3H3
InChIKeyQFYDYEWOLWUWAN-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.90
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (PubChem CID 666095) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
PubChem CID666095
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC NameN-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)nn1c(NCCCn3ccnc3)cc(C)nc21
InChIInChI=1S/C18H21N7/c1-12-9-13(2)21-17-16(12)18-22-14(3)10-15(25(18)23-17)20-5-4-7-24-8-6-19-11-24/h6,8-11,20H,4-5,7H2,1-3H3
InChIKeyQFYDYEWOLWUWAN-UHFFFAOYSA-N
XLogP2.90
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine with MolForge

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Related Compounds

4-ethyl-N-(3-imidazol-1-ylpropyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
CID 95808195
7-N-(3-imidazol-1-ylpropyl)-5-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine
CID 170427296
N-(2-methoxyethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
CID 667392
3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol
CID 95833645
N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
CID 4860371
N-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3229916
2-(4-imidazol-1-ylbutylamino)-6-methylpyrimidine-4-carbonitrile
CID 107544221
N-(3-imidazol-1-ylpropyl)-2,5-dimethylaniline
CID 54960830
N-(3-imidazol-1-ylpropyl)-6-methylpyridazin-3-amine
CID 61313104
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
1-N-(3-imidazol-1-ylpropyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378188
4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80753606

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (CID 666095) is N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is Cc1cc(C)c2c(n1)nn1c(NCCCn3ccnc3)cc(C)nc21.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The InChIKey is QFYDYEWOLWUWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-12-9-13(2)21-17-16(12)18-22-14(3)10-15(25(18)23-17)20-5-4-7-24-8-6-19-11-24/h6,8-11,20H,4-5,7H2,1-3H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine has a molecular weight of 335.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is sourced from PubChem (CID 666095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).