N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide

C23H28N2O2 — CID 92596571

IUPACN-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
SMILESCOc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)CCc2cccnc2)cc1
InChIInChI=1S/C23H28N2O2/c1-27-18-11-9-17(10-12-18)22-19-6-2-3-7-20(19)23(22)25-21(26)13-8-16-5-4-14-24-15-16/h4-5,9-12,14-15,19-20,22-23H,2-3,6-8,13H2,1H3,(H,25,26)/t19-,20+,22-,23-/m0/s1
InChIKeyLFULXXCPPKFVOV-MQFRRQCYSA-N
MW364.49 g/mol
LogP4.11
Rot. Bonds6

About N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide

N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide (PubChem CID 92596571) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
PubChem CID92596571
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC NameN-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
SMILESCOc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)CCc2cccnc2)cc1
InChIInChI=1S/C23H28N2O2/c1-27-18-11-9-17(10-12-18)22-19-6-2-3-7-20(19)23(22)25-21(26)13-8-16-5-4-14-24-15-16/h4-5,9-12,14-15,19-20,22-23H,2-3,6-8,13H2,1H3,(H,25,26)/t19-,20+,22-,23-/m0/s1
InChIKeyLFULXXCPPKFVOV-MQFRRQCYSA-N
XLogP4.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide (CID 92596571) is N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide is COc1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NC(=O)CCc2cccnc2)cc1.
What is the InChIKey of N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide?
The InChIKey is LFULXXCPPKFVOV-MQFRRQCYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-27-18-11-9-17(10-12-18)22-19-6-2-3-7-20(19)23(22)25-21(26)13-8-16-5-4-14-24-15-16/h4-5,9-12,14-15,19-20,22-23H,2-3,6-8,13H2,1H3,(H,25,26)/t19-,20+,22-,23-/m0/s1.
What are the key properties of N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide?
N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide has a molecular weight of 364.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 92596571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).