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

C28H31Cl2N3 — CID 118718266

IUPAC1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C28H31Cl2N3/c1-32(2)19-28(26-13-7-8-16-31-26)17-20-14-15-21(18-28)33(20)27(22-9-3-5-11-24(22)29)23-10-4-6-12-25(23)30/h3-13,16,20-21,27H,14-15,17-19H2,1-2H3/t20-,21+,28?
InChIKeyZGCZAGXQEGDZNM-QOEARLRASA-N
MW480.48 g/mol
LogP6.60
Rot. Bonds6

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

1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine (PubChem CID 118718266) has the molecular formula C28H31Cl2N3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine
PubChem CID118718266
Molecular FormulaC28H31Cl2N3
Molecular Weight480.48 g/mol
Exact Mass479.19
IUPAC Name1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C28H31Cl2N3/c1-32(2)19-28(26-13-7-8-16-31-26)17-20-14-15-21(18-28)33(20)27(22-9-3-5-11-24(22)29)23-10-4-6-12-25(23)30/h3-13,16,20-21,27H,14-15,17-19H2,1-2H3/t20-,21+,28?
InChIKeyZGCZAGXQEGDZNM-QOEARLRASA-N
XLogP6.60
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine (CID 118718266) is 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine is CN(C)CC1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine?
The InChIKey is ZGCZAGXQEGDZNM-QOEARLRASA-N. The full InChI is InChI=1S/C28H31Cl2N3/c1-32(2)19-28(26-13-7-8-16-31-26)17-20-14-15-21(18-28)33(20)27(22-9-3-5-11-24(22)29)23-10-4-6-12-25(23)30/h3-13,16,20-21,27H,14-15,17-19H2,1-2H3/t20-,21+,28?.
What are the key properties of 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine?
1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine has a molecular weight of 480.48 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 118718266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).