(2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine

C24H30N6O — CID 23559018

IUPAC(2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine
SMILESC=CCN1C[C@H](C)N(C(c2ccc(-c3nn[nH]n3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C24H30N6O/c1-5-13-29-15-18(3)30(16-17(29)2)23(21-7-6-8-22(14-21)31-4)19-9-11-20(12-10-19)24-25-27-28-26-24/h5-12,14,17-18,23H,1,13,15-16H2,2-4H3,(H,25,26,27,28)/t17-,18+,23?/m1/s1
InChIKeyVPQLSGUECWCYSE-BATLZEKGSA-N
MW418.55 g/mol
LogP3.55
Rot. Bonds7

About (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine

(2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine (PubChem CID 23559018) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name(2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine
PubChem CID23559018
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name(2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine
SMILESC=CCN1C[C@H](C)N(C(c2ccc(-c3nn[nH]n3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C24H30N6O/c1-5-13-29-15-18(3)30(16-17(29)2)23(21-7-6-8-22(14-21)31-4)19-9-11-20(12-10-19)24-25-27-28-26-24/h5-12,14,17-18,23H,1,13,15-16H2,2-4H3,(H,25,26,27,28)/t17-,18+,23?/m1/s1
InChIKeyVPQLSGUECWCYSE-BATLZEKGSA-N
XLogP3.55
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
The IUPAC name of (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine (CID 23559018) is (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine.
What is the SMILES notation for (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
The canonical SMILES for (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine is C=CCN1C[C@H](C)N(C(c2ccc(-c3nn[nH]n3)cc2)c2cccc(OC)c2)C[C@H]1C.
What is the InChIKey of (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
The InChIKey is VPQLSGUECWCYSE-BATLZEKGSA-N. The full InChI is InChI=1S/C24H30N6O/c1-5-13-29-15-18(3)30(16-17(29)2)23(21-7-6-8-22(14-21)31-4)19-9-11-20(12-10-19)24-25-27-28-26-24/h5-12,14,17-18,23H,1,13,15-16H2,2-4H3,(H,25,26,27,28)/t17-,18+,23?/m1/s1.
What are the key properties of (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
(2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine has a molecular weight of 418.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(R)-(3-methoxyphenyl)-[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5-dimethyl-4-prop-2-enylpiperazine is sourced from PubChem (CID 23559018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).