[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C28H37N3O3 — CID 175766908

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C28H37N3O3/c1-4-5-14-33-25-9-7-21(17-29-25)20-6-8-23-22(15-20)16-28(2,3)26(23)30-27(32)34-24-18-31-12-10-19(24)11-13-31/h6-9,15,17,19,24,26H,4-5,10-14,16,18H2,1-3H3,(H,30,32)/t24-,26?/m0/s1
InChIKeyZTSKLDRZYHVONE-QSAPEBAKSA-N
MW463.62 g/mol
LogP5.37
Rot. Bonds7

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766908) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766908
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C28H37N3O3/c1-4-5-14-33-25-9-7-21(17-29-25)20-6-8-23-22(15-20)16-28(2,3)26(23)30-27(32)34-24-18-31-12-10-19(24)11-13-31/h6-9,15,17,19,24,26H,4-5,10-14,16,18H2,1-3H3,(H,30,32)/t24-,26?/m0/s1
InChIKeyZTSKLDRZYHVONE-QSAPEBAKSA-N
XLogP5.37
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766807
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 166127356
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739626
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739488
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 175766609
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(4-butoxyphenyl)-6-ethoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175822239
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739651
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 156739499
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 175766935
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739548
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766743

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 175766908) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cn1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is ZTSKLDRZYHVONE-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-4-5-14-33-25-9-7-21(17-29-25)20-6-8-23-22(15-20)16-28(2,3)26(23)30-27(32)34-24-18-31-12-10-19(24)11-13-31/h6-9,15,17,19,24,26H,4-5,10-14,16,18H2,1-3H3,(H,30,32)/t24-,26?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 463.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).