8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C27H35N7O3 — CID 51360840

IUPAC8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCn1nnnc1C(c1cccc(OC)c1OC)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C27H35N7O3/c1-4-5-16-34-25(29-30-31-34)23(21-12-9-13-22(36-2)24(21)37-3)32-17-14-27(15-18-32)26(35)28-19-33(27)20-10-7-6-8-11-20/h6-13,23H,4-5,14-19H2,1-3H3,(H,28,35)
InChIKeyJMVVUUNSJYWCCO-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.01
Rot. Bonds9

About 8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 51360840) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID51360840
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Name8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCn1nnnc1C(c1cccc(OC)c1OC)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C27H35N7O3/c1-4-5-16-34-25(29-30-31-34)23(21-12-9-13-22(36-2)24(21)37-3)32-17-14-27(15-18-32)26(35)28-19-33(27)20-10-7-6-8-11-20/h6-13,23H,4-5,14-19H2,1-3H3,(H,28,35)
InChIKeyJMVVUUNSJYWCCO-UHFFFAOYSA-N
XLogP3.01
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 51360840) is 8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCn1nnnc1C(c1cccc(OC)c1OC)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is JMVVUUNSJYWCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-4-5-16-34-25(29-30-31-34)23(21-12-9-13-22(36-2)24(21)37-3)32-17-14-27(15-18-32)26(35)28-19-33(27)20-10-7-6-8-11-20/h6-13,23H,4-5,14-19H2,1-3H3,(H,28,35).
What are the key properties of 8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 505.62 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 51360840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).