8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C28H30Cl2N2O2 — CID 44574587

IUPAC8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(CC2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)nc1
InChIInChI=1S/C28H30Cl2N2O2/c1-18-7-12-24(26(30)13-18)27(23-5-3-4-6-25(23)29)32-20-9-10-21(32)16-28(33,15-20)14-19-8-11-22(34-2)17-31-19/h3-8,11-13,17,20-21,27,33H,9-10,14-16H2,1-2H3
InChIKeyFCAIKVZTCKWJCO-UHFFFAOYSA-N
MW497.47 g/mol
LogP6.40
Rot. Bonds6

About 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 44574587) has the molecular formula C28H30Cl2N2O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID44574587
Molecular FormulaC28H30Cl2N2O2
Molecular Weight497.47 g/mol
Exact Mass496.17
IUPAC Name8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(CC2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)nc1
InChIInChI=1S/C28H30Cl2N2O2/c1-18-7-12-24(26(30)13-18)27(23-5-3-4-6-25(23)29)32-20-9-10-21(32)16-28(33,15-20)14-19-8-11-22(34-2)17-31-19/h3-8,11-13,17,20-21,27,33H,9-10,14-16H2,1-2H3
InChIKeyFCAIKVZTCKWJCO-UHFFFAOYSA-N
XLogP6.40
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 44574587) is 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is COc1ccc(CC2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)nc1.
What is the InChIKey of 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is FCAIKVZTCKWJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O2/c1-18-7-12-24(26(30)13-18)27(23-5-3-4-6-25(23)29)32-20-9-10-21(32)16-28(33,15-20)14-19-8-11-22(34-2)17-31-19/h3-8,11-13,17,20-21,27,33H,9-10,14-16H2,1-2H3.
What are the key properties of 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 497.47 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-4-methylphenyl)-(2-chlorophenyl)methyl]-3-[(5-methoxy-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 44574587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).