4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one

C25H45N5O3 — CID 169289910

IUPAC4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one
SMILESCC(C)(C)OC[C@]12CCCN1[C@@H](COCc1cn(CCNCCC(=O)C(C)(C)C)nn1)CC2
InChIInChI=1S/C25H45N5O3/c1-23(2,3)22(31)9-12-26-13-15-29-16-20(27-28-29)17-32-18-21-8-11-25(10-7-14-30(21)25)19-33-24(4,5)6/h16,21,26H,7-15,17-19H2,1-6H3/t21-,25-/m1/s1
InChIKeyJRDRMBDNKFXLQU-PXDATVDWSA-N
MW463.67 g/mol
LogP3.20
Rot. Bonds12

About 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one

4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one (PubChem CID 169289910) has the molecular formula C25H45N5O3 and a molecular weight of 463.67 g/mol. Its IUPAC name is 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one
PubChem CID169289910
Molecular FormulaC25H45N5O3
Molecular Weight463.67 g/mol
Exact Mass463.35
IUPAC Name4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one
SMILESCC(C)(C)OC[C@]12CCCN1[C@@H](COCc1cn(CCNCCC(=O)C(C)(C)C)nn1)CC2
InChIInChI=1S/C25H45N5O3/c1-23(2,3)22(31)9-12-26-13-15-29-16-20(27-28-29)17-32-18-21-8-11-25(10-7-14-30(21)25)19-33-24(4,5)6/h16,21,26H,7-15,17-19H2,1-6H3/t21-,25-/m1/s1
InChIKeyJRDRMBDNKFXLQU-PXDATVDWSA-N
XLogP3.20
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one with MolForge

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Related Compounds

3,3-dimethyl-1-[1-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]triazol-4-yl]butan-2-one
CID 169289864
2-[2-[[(3R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxycarbonylamino]ethoxy]ethyl 2,2-dimethylpropanoate
CID 169289833
[8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate
CID 176799935
[(3S,8S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 156598778
N-[[1-[2-[(1-methylpiperidin-2-yl)methoxy]ethyl]triazol-4-yl]methyl]ethanamine
CID 65468849
N-[[1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 115942925
1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one
CID 168842019
N-[2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]pentanamide
CID 158343037
N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-1-methylcyclopentan-1-amine
CID 115460313
1-[2-[(1-hydroxycyclobutyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103268366
1-[2-[(2-methylcyclopentyl)amino]ethyl]triazole-4-carboxylic acid
CID 103251315
(2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol
CID 73054242

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one (CID 169289910) is 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one is CC(C)(C)OC[C@]12CCCN1[C@@H](COCc1cn(CCNCCC(=O)C(C)(C)C)nn1)CC2.
What is the InChIKey of 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one?
The InChIKey is JRDRMBDNKFXLQU-PXDATVDWSA-N. The full InChI is InChI=1S/C25H45N5O3/c1-23(2,3)22(31)9-12-26-13-15-29-16-20(27-28-29)17-32-18-21-8-11-25(10-7-14-30(21)25)19-33-24(4,5)6/h16,21,26H,7-15,17-19H2,1-6H3/t21-,25-/m1/s1.
What are the key properties of 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one?
4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one has a molecular weight of 463.67 g/mol, XLogP of 3.20, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[2-[4-[[(3R,8R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxymethyl]triazol-1-yl]ethylamino]pentan-3-one is sourced from PubChem (CID 169289910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).