[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C30H40N2O2 — CID 175766778

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCc1cc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc(C(C)(C)C)c1
InChIInChI=1S/C30H40N2O2/c1-19-13-22(16-24(14-19)29(2,3)4)21-7-8-25-23(15-21)17-30(5,6)27(25)31-28(33)34-26-18-32-11-9-20(26)10-12-32/h7-8,13-16,20,26-27H,9-12,17-18H2,1-6H3,(H,31,33)/t26-,27?/m0/s1
InChIKeyGVLBGOKGPNFFRV-QBHOUYDASA-N
MW460.66 g/mol
LogP6.40
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766778) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766778
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCc1cc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc(C(C)(C)C)c1
InChIInChI=1S/C30H40N2O2/c1-19-13-22(16-24(14-19)29(2,3)4)21-7-8-25-23(15-21)17-30(5,6)27(25)31-28(33)34-26-18-32-11-9-20(26)10-12-32/h7-8,13-16,20,26-27H,9-12,17-18H2,1-6H3,(H,31,33)/t26-,27?/m0/s1
InChIKeyGVLBGOKGPNFFRV-QBHOUYDASA-N
XLogP6.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,5-dimethyl-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739727
[(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-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 175782690
[(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
[(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-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766775
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739487
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766900
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739582

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 175766778) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-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-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is Cc1cc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc(C(C)(C)C)c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is GVLBGOKGPNFFRV-QBHOUYDASA-N. The full InChI is InChI=1S/C30H40N2O2/c1-19-13-22(16-24(14-19)29(2,3)4)21-7-8-25-23(15-21)17-30(5,6)27(25)31-28(33)34-26-18-32-11-9-20(26)10-12-32/h7-8,13-16,20,26-27H,9-12,17-18H2,1-6H3,(H,31,33)/t26-,27?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 460.66 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).