[(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

C30H40N2O3 — CID 156739727

IUPAC[(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
SMILESCc1cc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc(C)c1OC(C)C
InChIInChI=1S/C30H40N2O3/c1-18(2)34-27-19(3)13-23(14-20(27)4)22-7-8-25-24(15-22)16-30(5,6)28(25)31-29(33)35-26-17-32-11-9-21(26)10-12-32/h7-8,13-15,18,21,26,28H,9-12,16-17H2,1-6H3,(H,31,33)/t26-,28?/m1/s1
InChIKeyRWNBPUQFHMPNES-HSLSYKTRSA-N
MW476.66 g/mol
LogP6.20
Rot. Bonds5

About [(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

[(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 (PubChem CID 156739727) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156739727
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name[(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
SMILESCc1cc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc(C)c1OC(C)C
InChIInChI=1S/C30H40N2O3/c1-18(2)34-27-19(3)13-23(14-20(27)4)22-7-8-25-24(15-22)16-30(5,6)28(25)31-29(33)35-26-17-32-11-9-21(26)10-12-32/h7-8,13-15,18,21,26,28H,9-12,16-17H2,1-6H3,(H,31,33)/t26-,28?/m1/s1
InChIKeyRWNBPUQFHMPNES-HSLSYKTRSA-N
XLogP6.20
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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-[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-[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-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156740083
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739665
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739563

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc(C)c1OC(C)C.
What is the InChIKey of [(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?
The InChIKey is RWNBPUQFHMPNES-HSLSYKTRSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-18(2)34-27-19(3)13-23(14-20(27)4)22-7-8-25-24(15-22)16-30(5,6)28(25)31-29(33)35-26-17-32-11-9-21(26)10-12-32/h7-8,13-15,18,21,26,28H,9-12,16-17H2,1-6H3,(H,31,33)/t26-,28?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 476.66 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156739727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).