[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

C28H39N3O2 — CID 110071916

IUPAC[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCC(C)COc1ccc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cc1
InChIInChI=1S/C28H39N3O2/c1-20(2)19-33-26-13-9-22(10-14-26)28(32)30-17-23-7-5-6-8-27(23)29-16-15-24-11-12-25(18-30)31(24)21(3)4/h5-10,13-14,20-21,24-25,29H,11-12,15-19H2,1-4H3/t24-,25+/m1/s1
InChIKeyUVPMBWNFHUEIQL-RPBOFIJWSA-N
MW449.64 g/mol
LogP5.42
Rot. Bonds5

About [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (PubChem CID 110071916) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
PubChem CID110071916
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCC(C)COc1ccc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cc1
InChIInChI=1S/C28H39N3O2/c1-20(2)19-33-26-13-9-22(10-14-26)28(32)30-17-23-7-5-6-8-27(23)29-16-15-24-11-12-25(18-30)31(24)21(3)4/h5-10,13-14,20-21,24-25,29H,11-12,15-19H2,1-4H3/t24-,25+/m1/s1
InChIKeyUVPMBWNFHUEIQL-RPBOFIJWSA-N
XLogP5.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone with MolForge

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Related Compounds

(6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071900
2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069815
(2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071903
(3-fluorophenyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071915
[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-4-yl)methanone
CID 110071885
2-(2-methylphenyl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069813
(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071891
1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 110069774
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]propan-1-one
CID 110069777
tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639769
1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone
CID 133073864
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110075360

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The IUPAC name of [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (CID 110071916) is [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.
What is the SMILES notation for [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The canonical SMILES for [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is CC(C)COc1ccc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cc1.
What is the InChIKey of [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The InChIKey is UVPMBWNFHUEIQL-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-20(2)19-33-26-13-9-22(10-14-26)28(32)30-17-23-7-5-6-8-27(23)29-16-15-24-11-12-25(18-30)31(24)21(3)4/h5-10,13-14,20-21,24-25,29H,11-12,15-19H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone has a molecular weight of 449.64 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is sourced from PubChem (CID 110071916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).