1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine

C32H46N10 — CID 98111409

IUPAC1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
SMILESCC(C)C[C@H](c1nnnn1CCc1ccccc1)N1CCN([C@@H](CC(C)C)c2nnnn2CCc2ccccc2)CC1
InChIInChI=1S/C32H46N10/c1-25(2)23-29(31-33-35-37-41(31)17-15-27-11-7-5-8-12-27)39-19-21-40(22-20-39)30(24-26(3)4)32-34-36-38-42(32)18-16-28-13-9-6-10-14-28/h5-14,25-26,29-30H,15-24H2,1-4H3/t29-,30+
InChIKeyIDKHRQGBOSBZTN-RNPORBBMSA-N
MW570.79 g/mol
LogP4.64
Rot. Bonds14

About 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine

1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine (PubChem CID 98111409) has the molecular formula C32H46N10 and a molecular weight of 570.79 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
PubChem CID98111409
Molecular FormulaC32H46N10
Molecular Weight570.79 g/mol
Exact Mass570.39
IUPAC Name1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
SMILESCC(C)C[C@H](c1nnnn1CCc1ccccc1)N1CCN([C@@H](CC(C)C)c2nnnn2CCc2ccccc2)CC1
InChIInChI=1S/C32H46N10/c1-25(2)23-29(31-33-35-37-41(31)17-15-27-11-7-5-8-12-27)39-19-21-40(22-20-39)30(24-26(3)4)32-34-36-38-42(32)18-16-28-13-9-6-10-14-28/h5-14,25-26,29-30H,15-24H2,1-4H3/t29-,30+
InChIKeyIDKHRQGBOSBZTN-RNPORBBMSA-N
XLogP4.64
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.79
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine with MolForge

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Related Compounds

1-(2-methoxyphenyl)-4-[3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 43818141
1-methyl-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine
CID 3210459
1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210591
1-benzhydryl-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 51625662
1-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperidine
CID 3213474
1-(2-fluorophenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine
CID 3210461
N-ethyl-1-[1-(2-phenylethyl)tetrazol-5-yl]ethanamine
CID 103085404
1-(4-fluorophenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668554
1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine
CID 1446104
1-(2-fluorophenyl)-4-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 1448978
4-methyl-1-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperidine
CID 3213475
1-cyclopentyl-4-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]pentyl]piperazine
CID 7397380

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine?
The IUPAC name of 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine (CID 98111409) is 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine.
What is the SMILES notation for 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine?
The canonical SMILES for 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine is CC(C)C[C@H](c1nnnn1CCc1ccccc1)N1CCN([C@@H](CC(C)C)c2nnnn2CCc2ccccc2)CC1.
What is the InChIKey of 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine?
The InChIKey is IDKHRQGBOSBZTN-RNPORBBMSA-N. The full InChI is InChI=1S/C32H46N10/c1-25(2)23-29(31-33-35-37-41(31)17-15-27-11-7-5-8-12-27)39-19-21-40(22-20-39)30(24-26(3)4)32-34-36-38-42(32)18-16-28-13-9-6-10-14-28/h5-14,25-26,29-30H,15-24H2,1-4H3/t29-,30+.
What are the key properties of 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine?
1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine has a molecular weight of 570.79 g/mol, XLogP of 4.64, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine is sourced from PubChem (CID 98111409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).