[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate

C30H40N2O3 — CID 156739563

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate
SMILESCCC1(CC)Cc2cc(-c3ccc(OC(C)C)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C30H40N2O3/c1-5-30(6-2)18-24-17-23(21-7-10-25(11-8-21)34-20(3)4)9-12-26(24)28(30)31-29(33)35-27-19-32-15-13-22(27)14-16-32/h7-12,17,20,22,27-28H,5-6,13-16,18-19H2,1-4H3,(H,31,33)/t27-,28?/m1/s1
InChIKeyLNEOQBUVVQZUHF-QXPUDEPPSA-N
MW476.66 g/mol
LogP6.36
Rot. Bonds7

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739563) 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-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739563
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate
SMILESCCC1(CC)Cc2cc(-c3ccc(OC(C)C)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C30H40N2O3/c1-5-30(6-2)18-24-17-23(21-7-10-25(11-8-21)34-20(3)4)9-12-26(24)28(30)31-29(33)35-27-19-32-15-13-22(27)14-16-32/h7-12,17,20,22,27-28H,5-6,13-16,18-19H2,1-4H3,(H,31,33)/t27-,28?/m1/s1
InChIKeyLNEOQBUVVQZUHF-QXPUDEPPSA-N
XLogP6.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 175766953
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(2-fluoro-4-methoxyphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739495
[(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-(3,5-dimethyl-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739727
[(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-[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-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739548
[(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-[6-(4-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156739874
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156740014
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-propylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156739952

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(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) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate is CCC1(CC)Cc2cc(-c3ccc(OC(C)C)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is LNEOQBUVVQZUHF-QXPUDEPPSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-5-30(6-2)18-24-17-23(21-7-10-25(11-8-21)34-20(3)4)9-12-26(24)28(30)31-29(33)35-27-19-32-15-13-22(27)14-16-32/h7-12,17,20,22,27-28H,5-6,13-16,18-19H2,1-4H3,(H,31,33)/t27-,28?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 476.66 g/mol, XLogP of 6.36, 7 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-[2,2-diethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).