[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine

C26H27Cl2N3 — CID 118718267

IUPAC[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
SMILESNCC1(c2cccnc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C26H27Cl2N3/c27-23-9-3-1-7-21(23)25(22-8-2-4-10-24(22)28)31-19-11-12-20(31)15-26(14-19,17-29)18-6-5-13-30-16-18/h1-10,13,16,19-20,25H,11-12,14-15,17,29H2/t19-,20+,26?
InChIKeySZYGNEQIOZZMCN-NJEHHLDASA-N
MW452.43 g/mol
LogP6.00
Rot. Bonds5

About [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine

[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine (PubChem CID 118718267) has the molecular formula C26H27Cl2N3 and a molecular weight of 452.43 g/mol. Its IUPAC name is [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine.

Molecular Properties

Compound Name[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
PubChem CID118718267
Molecular FormulaC26H27Cl2N3
Molecular Weight452.43 g/mol
Exact Mass451.16
IUPAC Name[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
SMILESNCC1(c2cccnc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C26H27Cl2N3/c27-23-9-3-1-7-21(23)25(22-8-2-4-10-24(22)28)31-19-11-12-20(31)15-26(14-19,17-29)18-6-5-13-30-16-18/h1-10,13,16,19-20,25H,11-12,14-15,17,29H2/t19-,20+,26?
InChIKeySZYGNEQIOZZMCN-NJEHHLDASA-N
XLogP6.00
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The IUPAC name of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine (CID 118718267) is [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine.
What is the SMILES notation for [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The canonical SMILES for [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine is NCC1(c2cccnc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The InChIKey is SZYGNEQIOZZMCN-NJEHHLDASA-N. The full InChI is InChI=1S/C26H27Cl2N3/c27-23-9-3-1-7-21(23)25(22-8-2-4-10-24(22)28)31-19-11-12-20(31)15-26(14-19,17-29)18-6-5-13-30-16-18/h1-10,13,16,19-20,25H,11-12,14-15,17,29H2/t19-,20+,26?.
What are the key properties of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine has a molecular weight of 452.43 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-3-yl-8-azabicyclo[3.2.1]octan-3-yl]methanamine is sourced from PubChem (CID 118718267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).