5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium

C33H45N3O2Y-2 — CID 147786870

IUPAC5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
SMILES[CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]OC1Cc2ccccc2-c2c(nnn2CCCC)-c2ccccc21.[Y]
InChIInChI=1S/C21H22N3O.C12H23O.Y/c1-3-4-13-24-21-16-10-6-5-9-15(16)14-19(25-2)17-11-7-8-12-18(17)20(21)22-23-24;1-9(8-11(2,3)4)10(13)12(5,6)7;/h5-12,19H,2-4,13-14H2,1H3;9H,1,8H2,2-7H3;/q2*-1;
InChIKeyCKYAGCDFBKAVIU-UHFFFAOYSA-N
MW604.65 g/mol
LogP8.30
Rot. Bonds6

About 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium

5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium (PubChem CID 147786870) has the molecular formula C33H45N3O2Y-2 and a molecular weight of 604.65 g/mol. Its IUPAC name is 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium.

Molecular Properties

Compound Name5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
PubChem CID147786870
Molecular FormulaC33H45N3O2Y-2
Molecular Weight604.65 g/mol
Exact Mass604.26
IUPAC Name5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
SMILES[CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]OC1Cc2ccccc2-c2c(nnn2CCCC)-c2ccccc21.[Y]
InChIInChI=1S/C21H22N3O.C12H23O.Y/c1-3-4-13-24-21-16-10-6-5-9-15(16)14-19(25-2)17-11-7-8-12-18(17)20(21)22-23-24;1-9(8-11(2,3)4)10(13)12(5,6)7;/h5-12,19H,2-4,13-14H2,1H3;9H,1,8H2,2-7H3;/q2*-1;
InChIKeyCKYAGCDFBKAVIU-UHFFFAOYSA-N
XLogP8.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium with MolForge

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Related Compounds

14-ethoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
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13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
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13-methyl-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 144565989
1-(3-methyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)ethanone
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CID 170221367
5-(13-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)-N-propan-2-ylpentanamide
CID 156682114
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
2-[13-(2,2-dimethylpropanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethyl N-[5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]carbamate
CID 170192108
13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
CID 163639913
13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 178014412
2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
CID 169014100

Frequently Asked Questions

What is the IUPAC name of 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The IUPAC name of 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium (CID 147786870) is 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium.
What is the SMILES notation for 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The canonical SMILES for 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium is [CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]OC1Cc2ccccc2-c2c(nnn2CCCC)-c2ccccc21.[Y].
What is the InChIKey of 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The InChIKey is CKYAGCDFBKAVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3O.C12H23O.Y/c1-3-4-13-24-21-16-10-6-5-9-15(16)14-19(25-2)17-11-7-8-12-18(17)20(21)22-23-24;1-9(8-11(2,3)4)10(13)12(5,6)7;/h5-12,19H,2-4,13-14H2,1H3;9H,1,8H2,2-7H3;/q2*-1;.
What are the key properties of 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium has a molecular weight of 604.65 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-14-methanidyloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium is sourced from PubChem (CID 147786870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).