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

C30H31N7O5 — CID 51360310

IUPAC3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(C(c2nnnn2-c2ccc3c(c2)OCCO3)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC
InChIInChI=1S/C30H31N7O5/c1-39-25-9-5-6-21(28(25)40-2)27(29-32-33-34-37(29)20-10-11-24-26(18-20)42-17-16-41-24)35-14-12-19(13-15-35)36-23-8-4-3-7-22(23)31-30(36)38/h3-11,18-19,27H,12-17H2,1-2H3,(H,31,38)
InChIKeyAODFCJCOGPNZDI-UHFFFAOYSA-N
MW569.62 g/mol
LogP3.52
Rot. Bonds7

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

3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360310) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360310
Molecular FormulaC30H31N7O5
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC Name3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cccc(C(c2nnnn2-c2ccc3c(c2)OCCO3)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC
InChIInChI=1S/C30H31N7O5/c1-39-25-9-5-6-21(28(25)40-2)27(29-32-33-34-37(29)20-10-11-24-26(18-20)42-17-16-41-24)35-14-12-19(13-15-35)36-23-8-4-3-7-22(23)31-30(36)38/h3-11,18-19,27H,12-17H2,1-2H3,(H,31,38)
InChIKeyAODFCJCOGPNZDI-UHFFFAOYSA-N
XLogP3.52
TPSA121.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]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]-(2,3-dimethoxyphenyl)methyl]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]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360310) is 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]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]-(2,3-dimethoxyphenyl)methyl]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]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1cccc(C(c2nnnn2-c2ccc3c(c2)OCCO3)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1OC.
What is the InChIKey of 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is AODFCJCOGPNZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5/c1-39-25-9-5-6-21(28(25)40-2)27(29-32-33-34-37(29)20-10-11-24-26(18-20)42-17-16-41-24)35-14-12-19(13-15-35)36-23-8-4-3-7-22(23)31-30(36)38/h3-11,18-19,27H,12-17H2,1-2H3,(H,31,38).
What are the key properties of 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 569.62 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).