8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C25H29N7O2 — CID 51360798

IUPAC8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(-n2nnnc2C(C2CC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C25H29N7O2/c1-34-21-11-9-20(10-12-21)32-23(27-28-29-32)22(18-7-8-18)30-15-13-25(14-16-30)24(33)26-17-31(25)19-5-3-2-4-6-19/h2-6,9-12,18,22H,7-8,13-17H2,1H3,(H,26,33)
InChIKeyFFQJJSWZCARFAD-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.55
Rot. Bonds6

About 8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360798) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360798
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccc(-n2nnnc2C(C2CC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIInChI=1S/C25H29N7O2/c1-34-21-11-9-20(10-12-21)32-23(27-28-29-32)22(18-7-8-18)30-15-13-25(14-16-30)24(33)26-17-31(25)19-5-3-2-4-6-19/h2-6,9-12,18,22H,7-8,13-17H2,1H3,(H,26,33)
InChIKeyFFQJJSWZCARFAD-UHFFFAOYSA-N
XLogP2.55
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360798) is 8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccc(-n2nnnc2C(C2CC2)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1.
What is the InChIKey of 8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is FFQJJSWZCARFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-34-21-11-9-20(10-12-21)32-23(27-28-29-32)22(18-7-8-18)30-15-13-25(14-16-30)24(33)26-17-31(25)19-5-3-2-4-6-19/h2-6,9-12,18,22H,7-8,13-17H2,1H3,(H,26,33).
What are the key properties of 8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 459.55 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).