8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C29H29N7O3 — CID 51360787

IUPAC8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C29H29N7O3/c37-28-29(35(20-30-28)22-9-5-2-6-10-22)13-15-34(16-14-29)26(21-7-3-1-4-8-21)27-31-32-33-36(27)23-11-12-24-25(19-23)39-18-17-38-24/h1-12,19,26H,13-18,20H2,(H,30,37)
InChIKeyDTGVKANTKPYGQP-UHFFFAOYSA-N
MW523.60 g/mol
LogP2.95
Rot. Bonds5

About 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360787) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360787
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C29H29N7O3/c37-28-29(35(20-30-28)22-9-5-2-6-10-22)13-15-34(16-14-29)26(21-7-3-1-4-8-21)27-31-32-33-36(27)23-11-12-24-25(19-23)39-18-17-38-24/h1-12,19,26H,13-18,20H2,(H,30,37)
InChIKeyDTGVKANTKPYGQP-UHFFFAOYSA-N
XLogP2.95
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Related Compounds

1-(1-Phenyl-1H-tetrazol-5-yl)-piperidine-4-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
CID 644879
3-[1-[cyclopropyl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360313
3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360311
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360314
3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360315
8-[1-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360778
8-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)-methyl]-2,3-dihydro-6H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 648422
8-[(1-Benzyl-1H-tetrazol-5-yl)-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-methyl]-2,3-dihydro-6H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 652440
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
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-tetrazolyl]-[2-(trifluoromethoxy)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one
CID 51360317
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
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360320

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360787) is 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2.
What is the InChIKey of 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is DTGVKANTKPYGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c37-28-29(35(20-30-28)22-9-5-2-6-10-22)13-15-34(16-14-29)26(21-7-3-1-4-8-21)27-31-32-33-36(27)23-11-12-24-25(19-23)39-18-17-38-24/h1-12,19,26H,13-18,20H2,(H,30,37).
What are the key properties of 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 523.60 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).