6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline

C21H29N5 — CID 173381875

IUPAC6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline
SMILESCC1=CCCC(C2N=C(C(C)(C)C)NC2C2C=C3NC=CNC3=CC2)=N1
InChIInChI=1S/C21H29N5/c1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15/h6,9-12,14,18-19,22-23H,5,7-8H2,1-4H3,(H,25,26)
InChIKeyXLUALRLWHMKVJR-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.36
Rot. Bonds2

About 6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline

6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline (PubChem CID 173381875) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline.

Molecular Properties

Compound Name6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline
PubChem CID173381875
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline
SMILESCC1=CCCC(C2N=C(C(C)(C)C)NC2C2C=C3NC=CNC3=CC2)=N1
InChIInChI=1S/C21H29N5/c1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15/h6,9-12,14,18-19,22-23H,5,7-8H2,1-4H3,(H,25,26)
InChIKeyXLUALRLWHMKVJR-UHFFFAOYSA-N
XLogP3.36
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline?
The IUPAC name of 6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline (CID 173381875) is 6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline.
What is the SMILES notation for 6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline?
The canonical SMILES for 6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline is CC1=CCCC(C2N=C(C(C)(C)C)NC2C2C=C3NC=CNC3=CC2)=N1.
What is the InChIKey of 6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline?
The InChIKey is XLUALRLWHMKVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15/h6,9-12,14,18-19,22-23H,5,7-8H2,1-4H3,(H,25,26).
What are the key properties of 6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline?
6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline has a molecular weight of 351.50 g/mol, XLogP of 3.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline is sourced from PubChem (CID 173381875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).