1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one

C24H27N5O2 — CID 172931382

IUPAC1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESC/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)C1=CC[C@@H]2C[C@H]3CC=CC(=C1)[C@H]32
InChIInChI=1S/C24H27N5O2/c1-15-6-4-9-22(29-24(30)28(3)26-27-29)21(15)14-31-25-16(2)17-10-11-20-13-19-8-5-7-18(12-17)23(19)20/h4-7,9-10,12,19-20,23H,8,11,13-14H2,1-3H3/b25-16-/t19-,20-,23-/m1/s1
InChIKeyASWMMSIZLWJCEW-ZDLDLWFXSA-N
MW417.51 g/mol
LogP3.64
Rot. Bonds5

About 1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 172931382) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID172931382
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESC/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)C1=CC[C@@H]2C[C@H]3CC=CC(=C1)[C@H]32
InChIInChI=1S/C24H27N5O2/c1-15-6-4-9-22(29-24(30)28(3)26-27-29)21(15)14-31-25-16(2)17-10-11-20-13-19-8-5-7-18(12-17)23(19)20/h4-7,9-10,12,19-20,23H,8,11,13-14H2,1-3H3/b25-16-/t19-,20-,23-/m1/s1
InChIKeyASWMMSIZLWJCEW-ZDLDLWFXSA-N
XLogP3.64
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 172931382) is 1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is C/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)C1=CC[C@@H]2C[C@H]3CC=CC(=C1)[C@H]32.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is ASWMMSIZLWJCEW-ZDLDLWFXSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-15-6-4-9-22(29-24(30)28(3)26-27-29)21(15)14-31-25-16(2)17-10-11-20-13-19-8-5-7-18(12-17)23(19)20/h4-7,9-10,12,19-20,23H,8,11,13-14H2,1-3H3/b25-16-/t19-,20-,23-/m1/s1.
What are the key properties of 1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 417.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 172931382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).