1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone

C30H31N7O2 — CID 95060283

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CN2C(c3ccc(C)cc3)=C[C@H](c3ccccc3)n3nnnc32)CC1
InChIInChI=1S/C30H31N7O2/c1-22-12-14-24(15-13-22)26-20-27(23-8-4-3-5-9-23)37-30(31-32-33-37)36(26)21-29(38)35-18-16-34(17-19-35)25-10-6-7-11-28(25)39-2/h3-15,20,27H,16-19,21H2,1-2H3/t27-/m1/s1
InChIKeyIIBHYODWCMOCGY-HHHXNRCGSA-N
MW521.63 g/mol
LogP3.79
Rot. Bonds6

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 95060283) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone
PubChem CID95060283
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CN2C(c3ccc(C)cc3)=C[C@H](c3ccccc3)n3nnnc32)CC1
InChIInChI=1S/C30H31N7O2/c1-22-12-14-24(15-13-22)26-20-27(23-8-4-3-5-9-23)37-30(31-32-33-37)36(26)21-29(38)35-18-16-34(17-19-35)25-10-6-7-11-28(25)39-2/h3-15,20,27H,16-19,21H2,1-2H3/t27-/m1/s1
InChIKeyIIBHYODWCMOCGY-HHHXNRCGSA-N
XLogP3.79
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 53046539
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-[(7R)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 95060131
2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 53046460
2-[7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 53214294
N-benzyl-2-[5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 53046433
N-(2-ethoxyphenyl)-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 95060413
ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4545455
2-[(7R)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 95060429
N-cyclopentyl-2-(5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl)acetamide
CID 53046416
1-[4-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 118716867

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 95060283) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone is COc1ccccc1N1CCN(C(=O)CN2C(c3ccc(C)cc3)=C[C@H](c3ccccc3)n3nnnc32)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The InChIKey is IIBHYODWCMOCGY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-22-12-14-24(15-13-22)26-20-27(23-8-4-3-5-9-23)37-30(31-32-33-37)36(26)21-29(38)35-18-16-34(17-19-35)25-10-6-7-11-28(25)39-2/h3-15,20,27H,16-19,21H2,1-2H3/t27-/m1/s1.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 521.63 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 95060283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).