2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine

C46H50N16O2 — CID 164989285

IUPAC2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
SMILESCc1cc(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)c([N+](=O)[O-])cc1C.Cc1cc(N)c(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)cc1C
InChIInChI=1S/C23H24N8O2.C23H26N8/c1-16-11-21(22(31(32)33)12-17(16)2)23-25-27-30(26-23)19-5-3-18(4-6-19)7-8-28-9-10-29-15-24-13-20(29)14-28;1-16-11-21(22(24)12-17(16)2)23-26-28-31(27-23)19-5-3-18(4-6-19)7-8-29-9-10-30-15-25-13-20(30)14-29/h3-6,11-13,15H,7-10,14H2,1-2H3;3-6,11-13,15H,7-10,14,24H2,1-2H3
InChIKeyGPVHMUMQWMEGHD-UHFFFAOYSA-N
MW859.02 g/mol
LogP5.89
Rot. Bonds11

About 2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine

2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine (PubChem CID 164989285) has the molecular formula C46H50N16O2 and a molecular weight of 859.02 g/mol. Its IUPAC name is 2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
PubChem CID164989285
Molecular FormulaC46H50N16O2
Molecular Weight859.02 g/mol
Exact Mass858.43
IUPAC Name2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
SMILESCc1cc(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)c([N+](=O)[O-])cc1C.Cc1cc(N)c(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)cc1C
InChIInChI=1S/C23H24N8O2.C23H26N8/c1-16-11-21(22(31(32)33)12-17(16)2)23-25-27-30(26-23)19-5-3-18(4-6-19)7-8-28-9-10-29-15-24-13-20(29)14-28;1-16-11-21(22(24)12-17(16)2)23-26-28-31(27-23)19-5-3-18(4-6-19)7-8-29-9-10-30-15-25-13-20(30)14-29/h3-6,11-13,15H,7-10,14H2,1-2H3;3-6,11-13,15H,7-10,14,24H2,1-2H3
InChIKeyGPVHMUMQWMEGHD-UHFFFAOYSA-N
XLogP5.89
TPSA198.48 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.02
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine?
The IUPAC name of 2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine (CID 164989285) is 2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine.
What is the SMILES notation for 2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine?
The canonical SMILES for 2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine is Cc1cc(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)c([N+](=O)[O-])cc1C.Cc1cc(N)c(-c2nnn(-c3ccc(CCN4CCn5cncc5C4)cc3)n2)cc1C.
What is the InChIKey of 2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine?
The InChIKey is GPVHMUMQWMEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2.C23H26N8/c1-16-11-21(22(31(32)33)12-17(16)2)23-25-27-30(26-23)19-5-3-18(4-6-19)7-8-28-9-10-29-15-24-13-20(29)14-28;1-16-11-21(22(24)12-17(16)2)23-26-28-31(27-23)19-5-3-18(4-6-19)7-8-29-9-10-30-15-25-13-20(30)14-29/h3-6,11-13,15H,7-10,14H2,1-2H3;3-6,11-13,15H,7-10,14,24H2,1-2H3.
What are the key properties of 2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine?
2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine has a molecular weight of 859.02 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;7-[2-[4-[5-(4,5-dimethyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine is sourced from PubChem (CID 164989285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).