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

C29H33Cl2N3O — CID 118718280

IUPACN-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine
SMILESCCNCC1(c2cccc(OC)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C29H33Cl2N3O/c1-3-32-19-29(26-13-8-14-27(33-26)35-2)17-20-15-16-21(18-29)34(20)28(22-9-4-6-11-24(22)30)23-10-5-7-12-25(23)31/h4-14,20-21,28,32H,3,15-19H2,1-2H3/t20-,21+,29?
InChIKeyIZDFSCOBLVTAHA-BTKIAVBMSA-N
MW510.51 g/mol
LogP6.66
Rot. Bonds8

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

N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine (PubChem CID 118718280) has the molecular formula C29H33Cl2N3O and a molecular weight of 510.51 g/mol. Its IUPAC name is N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine
PubChem CID118718280
Molecular FormulaC29H33Cl2N3O
Molecular Weight510.51 g/mol
Exact Mass509.20
IUPAC NameN-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine
SMILESCCNCC1(c2cccc(OC)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C29H33Cl2N3O/c1-3-32-19-29(26-13-8-14-27(33-26)35-2)17-20-15-16-21(18-29)34(20)28(22-9-4-6-11-24(22)30)23-10-5-7-12-25(23)31/h4-14,20-21,28,32H,3,15-19H2,1-2H3/t20-,21+,29?
InChIKeyIZDFSCOBLVTAHA-BTKIAVBMSA-N
XLogP6.66
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine (CID 118718280) is N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine is CCNCC1(c2cccc(OC)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine?
The InChIKey is IZDFSCOBLVTAHA-BTKIAVBMSA-N. The full InChI is InChI=1S/C29H33Cl2N3O/c1-3-32-19-29(26-13-8-14-27(33-26)35-2)17-20-15-16-21(18-29)34(20)28(22-9-4-6-11-24(22)30)23-10-5-7-12-25(23)31/h4-14,20-21,28,32H,3,15-19H2,1-2H3/t20-,21+,29?.
What are the key properties of N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine?
N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine has a molecular weight of 510.51 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine is sourced from PubChem (CID 118718280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).