[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine

C27H29Cl2N3O — CID 118718288

IUPAC[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
SMILESCOc1cccc(C2(CN)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIInChI=1S/C27H29Cl2N3O/c1-33-25-12-6-11-24(31-25)27(17-30)15-18-13-14-19(16-27)32(18)26(20-7-2-4-9-22(20)28)21-8-3-5-10-23(21)29/h2-12,18-19,26H,13-17,30H2,1H3/t18-,19+,27?
InChIKeyGFGAMAZMDQDNCJ-WEWIIKPSSA-N
MW482.46 g/mol
LogP6.01
Rot. Bonds6

About [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine

[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine (PubChem CID 118718288) has the molecular formula C27H29Cl2N3O and a molecular weight of 482.46 g/mol. Its IUPAC name is [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine.

Molecular Properties

Compound Name[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
PubChem CID118718288
Molecular FormulaC27H29Cl2N3O
Molecular Weight482.46 g/mol
Exact Mass481.17
IUPAC Name[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
SMILESCOc1cccc(C2(CN)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIInChI=1S/C27H29Cl2N3O/c1-33-25-12-6-11-24(31-25)27(17-30)15-18-13-14-19(16-27)32(18)26(20-7-2-4-9-22(20)28)21-8-3-5-10-23(21)29/h2-12,18-19,26H,13-17,30H2,1H3/t18-,19+,27?
InChIKeyGFGAMAZMDQDNCJ-WEWIIKPSSA-N
XLogP6.01
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The IUPAC name of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine (CID 118718288) is [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine.
What is the SMILES notation for [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The canonical SMILES for [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine is COc1cccc(C2(CN)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1.
What is the InChIKey of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The InChIKey is GFGAMAZMDQDNCJ-WEWIIKPSSA-N. The full InChI is InChI=1S/C27H29Cl2N3O/c1-33-25-12-6-11-24(31-25)27(17-30)15-18-13-14-19(16-27)32(18)26(20-7-2-4-9-22(20)28)21-8-3-5-10-23(21)29/h2-12,18-19,26H,13-17,30H2,1H3/t18-,19+,27?.
What are the key properties of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine has a molecular weight of 482.46 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine is sourced from PubChem (CID 118718288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).