[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C24H27Cl2N3O2 — CID 175766906

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3cc(Cl)ncc3Cl)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H27Cl2N3O2/c1-24(2)11-16-9-15(18-10-21(26)27-12-19(18)25)3-4-17(16)22(24)28-23(30)31-20-13-29-7-5-14(20)6-8-29/h3-4,9-10,12,14,20,22H,5-8,11,13H2,1-2H3,(H,28,30)/t20-,22?/m0/s1
InChIKeyJNDXPKBDYIEBTO-AIBWNMTMSA-N
MW460.41 g/mol
LogP5.50
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766906) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766906
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3cc(Cl)ncc3Cl)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H27Cl2N3O2/c1-24(2)11-16-9-15(18-10-21(26)27-12-19(18)25)3-4-17(16)22(24)28-23(30)31-20-13-29-7-5-14(20)6-8-29/h3-4,9-10,12,14,20,22H,5-8,11,13H2,1-2H3,(H,28,30)/t20-,22?/m0/s1
InChIKeyJNDXPKBDYIEBTO-AIBWNMTMSA-N
XLogP5.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 175766906) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-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-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CC1(C)Cc2cc(-c3cc(Cl)ncc3Cl)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is JNDXPKBDYIEBTO-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-24(2)11-16-9-15(18-10-21(26)27-12-19(18)25)3-4-17(16)22(24)28-23(30)31-20-13-29-7-5-14(20)6-8-29/h3-4,9-10,12,14,20,22H,5-8,11,13H2,1-2H3,(H,28,30)/t20-,22?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 460.41 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).