[(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

C31H42N2O4 — CID 175822239

IUPAC[(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
SMILESCCCCOc1ccc(-c2cc3c(cc2OCC)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)cc1
InChIInChI=1S/C31H42N2O4/c1-5-7-16-36-24-10-8-21(9-11-24)25-17-23-19-31(3,4)29(26(23)18-27(25)35-6-2)32-30(34)37-28-20-33-14-12-22(28)13-15-33/h8-11,17-18,22,28-29H,5-7,12-16,19-20H2,1-4H3,(H,32,34)/t28-,29-/m0/s1
InChIKeyVFWZTRWRFUTXSY-VMPREFPWSA-N
MW506.69 g/mol
LogP6.38
Rot. Bonds9

About [(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

[(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 (PubChem CID 175822239) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175822239
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name[(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
SMILESCCCCOc1ccc(-c2cc3c(cc2OCC)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)cc1
InChIInChI=1S/C31H42N2O4/c1-5-7-16-36-24-10-8-21(9-11-24)25-17-23-19-31(3,4)29(26(23)18-27(25)35-6-2)32-30(34)37-28-20-33-14-12-22(28)13-15-33/h8-11,17-18,22,28-29H,5-7,12-16,19-20H2,1-4H3,(H,32,34)/t28-,29-/m0/s1
InChIKeyVFWZTRWRFUTXSY-VMPREFPWSA-N
XLogP6.38
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.38
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-[(1R)-6-ethoxy-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 175822269
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766637
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 166127357
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-[4-(2-methylpropoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 166127418
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739736
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739488
[(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-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 175766609
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 166127396
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-[3-chloro-4-(cyclopropylmethoxy)phenyl]-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175822255

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCOc1ccc(-c2cc3c(cc2OCC)[C@H](NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)C3)cc1.
What is the InChIKey of [(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?
The InChIKey is VFWZTRWRFUTXSY-VMPREFPWSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-5-7-16-36-24-10-8-21(9-11-24)25-17-23-19-31(3,4)29(26(23)18-27(25)35-6-2)32-30(34)37-28-20-33-14-12-22(28)13-15-33/h8-11,17-18,22,28-29H,5-7,12-16,19-20H2,1-4H3,(H,32,34)/t28-,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 506.69 g/mol, XLogP of 6.38, 9 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-[(1R)-5-(4-butoxyphenyl)-6-ethoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175822239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).