1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine

C27H27N5O2 — CID 56696716

IUPAC1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine
SMILESc1ccc(C(c2ccccc2)n2nnnc2C(c2ccc3c(c2)OCO3)N2CCCCC2)cc1
InChIInChI=1S/C27H27N5O2/c1-4-10-20(11-5-1)25(21-12-6-2-7-13-21)32-27(28-29-30-32)26(31-16-8-3-9-17-31)22-14-15-23-24(18-22)34-19-33-23/h1-2,4-7,10-15,18,25-26H,3,8-9,16-17,19H2
InChIKeyHOULOWRJDJWPPP-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.61
Rot. Bonds6

About 1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine

1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine (PubChem CID 56696716) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine
PubChem CID56696716
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine
SMILESc1ccc(C(c2ccccc2)n2nnnc2C(c2ccc3c(c2)OCO3)N2CCCCC2)cc1
InChIInChI=1S/C27H27N5O2/c1-4-10-20(11-5-1)25(21-12-6-2-7-13-21)32-27(28-29-30-32)26(31-16-8-3-9-17-31)22-14-15-23-24(18-22)34-19-33-23/h1-2,4-7,10-15,18,25-26H,3,8-9,16-17,19H2
InChIKeyHOULOWRJDJWPPP-UHFFFAOYSA-N
XLogP4.61
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine?
The IUPAC name of 1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine (CID 56696716) is 1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine.
What is the SMILES notation for 1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine?
The canonical SMILES for 1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine is c1ccc(C(c2ccccc2)n2nnnc2C(c2ccc3c(c2)OCO3)N2CCCCC2)cc1.
What is the InChIKey of 1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine?
The InChIKey is HOULOWRJDJWPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-4-10-20(11-5-1)25(21-12-6-2-7-13-21)32-27(28-29-30-32)26(31-16-8-3-9-17-31)22-14-15-23-24(18-22)34-19-33-23/h1-2,4-7,10-15,18,25-26H,3,8-9,16-17,19H2.
What are the key properties of 1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine?
1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine has a molecular weight of 453.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzhydryltetrazol-5-yl)-(1,3-benzodioxol-5-yl)methyl]piperidine is sourced from PubChem (CID 56696716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).