2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C27H23ClN6O — CID 95060316

IUPAC2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1C(c2ccc(Cl)cc2)=C[C@H](c2ccccc2)n2nnnc21)N1CCc2ccccc2C1
InChIInChI=1S/C27H23ClN6O/c28-23-12-10-21(11-13-23)24-16-25(20-7-2-1-3-8-20)34-27(29-30-31-34)33(24)18-26(35)32-15-14-19-6-4-5-9-22(19)17-32/h1-13,16,25H,14-15,17-18H2/t25-/m1/s1
InChIKeyMTQDXEKXRCWIDY-RUZDIDTESA-N
MW482.98 g/mol
LogP4.36
Rot. Bonds4

About 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 95060316) has the molecular formula C27H23ClN6O and a molecular weight of 482.98 g/mol. Its IUPAC name is 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID95060316
Molecular FormulaC27H23ClN6O
Molecular Weight482.98 g/mol
Exact Mass482.16
IUPAC Name2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1C(c2ccc(Cl)cc2)=C[C@H](c2ccccc2)n2nnnc21)N1CCc2ccccc2C1
InChIInChI=1S/C27H23ClN6O/c28-23-12-10-21(11-13-23)24-16-25(20-7-2-1-3-8-20)34-27(29-30-31-34)33(24)18-26(35)32-15-14-19-6-4-5-9-22(19)17-32/h1-13,16,25H,14-15,17-18H2/t25-/m1/s1
InChIKeyMTQDXEKXRCWIDY-RUZDIDTESA-N
XLogP4.36
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 53046460
2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 53046462
2-[(7R)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 95060131
2-[5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-morpholin-4-ylethanone
CID 53046425
2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 95060371
2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 53046539
2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 95060189
2-[(7S)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-N-(3,5-difluorophenyl)acetamide
CID 95060349
2-[7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 53214294
2-[7-(4-chlorophenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53046598
N-benzyl-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 95060249
N-cyclopentyl-2-(5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl)acetamide
CID 53046416

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 95060316) is 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1C(c2ccc(Cl)cc2)=C[C@H](c2ccccc2)n2nnnc21)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is MTQDXEKXRCWIDY-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23ClN6O/c28-23-12-10-21(11-13-23)24-16-25(20-7-2-1-3-8-20)34-27(29-30-31-34)33(24)18-26(35)32-15-14-19-6-4-5-9-22(19)17-32/h1-13,16,25H,14-15,17-18H2/t25-/m1/s1.
What are the key properties of 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 482.98 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 95060316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).