methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate

C18H24N6O2 — CID 52513540

IUPACmethyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3nnnn3C3CC3)[C@@H](C)C2)cc1
InChIInChI=1S/C18H24N6O2/c1-13-11-23(15-5-3-14(4-6-15)18(25)26-2)10-9-22(13)12-17-19-20-21-24(17)16-7-8-16/h3-6,13,16H,7-12H2,1-2H3/t13-/m0/s1
InChIKeyWXTHLVIXDKTCGI-ZDUSSCGKSA-N
MW356.43 g/mol
LogP1.51
Rot. Bonds5

About methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate

methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate (PubChem CID 52513540) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
PubChem CID52513540
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Namemethyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3nnnn3C3CC3)[C@@H](C)C2)cc1
InChIInChI=1S/C18H24N6O2/c1-13-11-23(15-5-3-14(4-6-15)18(25)26-2)10-9-22(13)12-17-19-20-21-24(17)16-7-8-16/h3-6,13,16H,7-12H2,1-2H3/t13-/m0/s1
InChIKeyWXTHLVIXDKTCGI-ZDUSSCGKSA-N
XLogP1.51
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate (CID 52513540) is methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(Cc3nnnn3C3CC3)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate?
The InChIKey is WXTHLVIXDKTCGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-13-11-23(15-5-3-14(4-6-15)18(25)26-2)10-9-22(13)12-17-19-20-21-24(17)16-7-8-16/h3-6,13,16H,7-12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate?
methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate has a molecular weight of 356.43 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-4-[(1-cyclopropyltetrazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 52513540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).