3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide

C20H19N5O3 — CID 55616670

IUPAC3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)ccc1-n1cnnn1
InChIInChI=1S/C20H19N5O3/c1-13-10-14(4-6-16(13)25-12-21-23-24-25)19(26)22-15-5-7-17-18(11-15)28-20(27-17)8-2-3-9-20/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,26)
InChIKeyZKWMZBUVRJLBJG-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.26
Rot. Bonds3

About 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide

3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide (PubChem CID 55616670) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide
PubChem CID55616670
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)ccc1-n1cnnn1
InChIInChI=1S/C20H19N5O3/c1-13-10-14(4-6-16(13)25-12-21-23-24-25)19(26)22-15-5-7-17-18(11-15)28-20(27-17)8-2-3-9-20/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,26)
InChIKeyZKWMZBUVRJLBJG-UHFFFAOYSA-N
XLogP3.26
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide?
The IUPAC name of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide (CID 55616670) is 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide is Cc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)ccc1-n1cnnn1.
What is the InChIKey of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide?
The InChIKey is ZKWMZBUVRJLBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-13-10-14(4-6-16(13)25-12-21-23-24-25)19(26)22-15-5-7-17-18(11-15)28-20(27-17)8-2-3-9-20/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,26).
What are the key properties of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide?
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide has a molecular weight of 377.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 55616670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).