3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C32H29N7O3 — CID 51360318

IUPAC3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2cccc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C32H29N7O3/c40-32-33-26-10-3-4-11-27(26)38(32)22-14-16-37(17-15-22)30(25-9-5-7-21-6-1-2-8-24(21)25)31-34-35-36-39(31)23-12-13-28-29(20-23)42-19-18-41-28/h1-13,20,22,30H,14-19H2,(H,33,40)
InChIKeyQHNYUWGJICBJJR-UHFFFAOYSA-N
MW559.63 g/mol
LogP4.66
Rot. Bonds5

About 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360318) has the molecular formula C32H29N7O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360318
Molecular FormulaC32H29N7O3
Molecular Weight559.63 g/mol
Exact Mass559.23
IUPAC Name3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2cccc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C32H29N7O3/c40-32-33-26-10-3-4-11-27(26)38(32)22-14-16-37(17-15-22)30(25-9-5-7-21-6-1-2-8-24(21)25)31-34-35-36-39(31)23-12-13-28-29(20-23)42-19-18-41-28/h1-13,20,22,30H,14-19H2,(H,33,40)
InChIKeyQHNYUWGJICBJJR-UHFFFAOYSA-N
XLogP4.66
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360318) is 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(c2cccc3ccccc23)c2nnnn2-c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QHNYUWGJICBJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3/c40-32-33-26-10-3-4-11-27(26)38(32)22-14-16-37(17-15-22)30(25-9-5-7-21-6-1-2-8-24(21)25)31-34-35-36-39(31)23-12-13-28-29(20-23)42-19-18-41-28/h1-13,20,22,30H,14-19H2,(H,33,40).
What are the key properties of 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 559.63 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).