1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

C29H34N2O2 — CID 175568801

IUPAC1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESO=C(O)N(C1CN2CCC1CC2)[C@@H]1c2ccc(-c3ccc(C4CC4)cc3)cc2CCC12CC2
InChIInChI=1S/C29H34N2O2/c32-28(33)31(26-18-30-15-10-22(26)11-16-30)27-25-8-7-23(17-24(25)9-12-29(27)13-14-29)21-5-3-20(4-6-21)19-1-2-19/h3-8,17,19,22,26-27H,1-2,9-16,18H2,(H,32,33)/t26?,27-/m1/s1
InChIKeyKASWPBCUSXUJCO-SSYAZFEXSA-N
MW442.60 g/mol
LogP6.07
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 175568801) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
PubChem CID175568801
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESO=C(O)N(C1CN2CCC1CC2)[C@@H]1c2ccc(-c3ccc(C4CC4)cc3)cc2CCC12CC2
InChIInChI=1S/C29H34N2O2/c32-28(33)31(26-18-30-15-10-22(26)11-16-30)27-25-8-7-23(17-24(25)9-12-29(27)13-14-29)21-5-3-20(4-6-21)19-1-2-19/h3-8,17,19,22,26-27H,1-2,9-16,18H2,(H,32,33)/t26?,27-/m1/s1
InChIKeyKASWPBCUSXUJCO-SSYAZFEXSA-N
XLogP6.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568916
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568759
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-[3-(difluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568868
1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568848
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[7-(4-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568812
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(2,4-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568940
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid
CID 174226651
[(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
[(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-[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-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156739893
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156739991

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 175568801) is 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is O=C(O)N(C1CN2CCC1CC2)[C@@H]1c2ccc(-c3ccc(C4CC4)cc3)cc2CCC12CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The InChIKey is KASWPBCUSXUJCO-SSYAZFEXSA-N. The full InChI is InChI=1S/C29H34N2O2/c32-28(33)31(26-18-30-15-10-22(26)11-16-30)27-25-8-7-23(17-24(25)9-12-29(27)13-14-29)21-5-3-20(4-6-21)19-1-2-19/h3-8,17,19,22,26-27H,1-2,9-16,18H2,(H,32,33)/t26?,27-/m1/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 442.60 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-(4-cyclopropylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 175568801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).