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

C29H31Cl2N3O2 — CID 118718274

IUPACN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
SMILESCOc1cccc(C2(CNC(C)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIInChI=1S/C29H31Cl2N3O2/c1-19(35)32-18-29(26-12-7-13-27(33-26)36-2)16-20-14-15-21(17-29)34(20)28(22-8-3-5-10-24(22)30)23-9-4-6-11-25(23)31/h3-13,20-21,28H,14-18H2,1-2H3,(H,32,35)/t20-,21+,29?
InChIKeyAOXJOMIDFAZSDN-BTKIAVBMSA-N
MW524.49 g/mol
LogP6.19
Rot. Bonds7

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

N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (PubChem CID 118718274) has the molecular formula C29H31Cl2N3O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
PubChem CID118718274
Molecular FormulaC29H31Cl2N3O2
Molecular Weight524.49 g/mol
Exact Mass523.18
IUPAC NameN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
SMILESCOc1cccc(C2(CNC(C)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIInChI=1S/C29H31Cl2N3O2/c1-19(35)32-18-29(26-12-7-13-27(33-26)36-2)16-20-14-15-21(17-29)34(20)28(22-8-3-5-10-24(22)30)23-9-4-6-11-25(23)31/h3-13,20-21,28H,14-18H2,1-2H3,(H,32,35)/t20-,21+,29?
InChIKeyAOXJOMIDFAZSDN-BTKIAVBMSA-N
XLogP6.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The IUPAC name of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (CID 118718274) is N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is COc1cccc(C2(CNC(C)=O)C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1.
What is the InChIKey of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
The InChIKey is AOXJOMIDFAZSDN-BTKIAVBMSA-N. The full InChI is InChI=1S/C29H31Cl2N3O2/c1-19(35)32-18-29(26-12-7-13-27(33-26)36-2)16-20-14-15-21(17-29)34(20)28(22-8-3-5-10-24(22)30)23-9-4-6-11-25(23)31/h3-13,20-21,28H,14-18H2,1-2H3,(H,32,35)/t20-,21+,29?.
What are the key properties of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?
N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide has a molecular weight of 524.49 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is sourced from PubChem (CID 118718274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).