N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide

C26H34N2O4 — CID 110153104

IUPACN-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCOc1ccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OCc1ccccn1
InChIInChI=1S/C26H34N2O4/c1-17-8-10-21-23(13-17)32-25(15-26(21,3)28-18(2)29)19-9-11-22(30-4)24(14-19)31-16-20-7-5-6-12-27-20/h5-7,9,11-12,14,17,21,23,25H,8,10,13,15-16H2,1-4H3,(H,28,29)/t17-,21-,23-,25-,26+/m1/s1
InChIKeyPLVYIYNHIYYCRG-MUEPYXEXSA-N
MW438.57 g/mol
LogP4.83
Rot. Bonds6

About N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide

N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110153104) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110153104
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC NameN-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCOc1ccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OCc1ccccn1
InChIInChI=1S/C26H34N2O4/c1-17-8-10-21-23(13-17)32-25(15-26(21,3)28-18(2)29)19-9-11-22(30-4)24(14-19)31-16-20-7-5-6-12-27-20/h5-7,9,11-12,14,17,21,23,25H,8,10,13,15-16H2,1-4H3,(H,28,29)/t17-,21-,23-,25-,26+/m1/s1
InChIKeyPLVYIYNHIYYCRG-MUEPYXEXSA-N
XLogP4.83
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110153104) is N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is COc1ccc([C@H]2C[C@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OCc1ccccn1.
What is the InChIKey of N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is PLVYIYNHIYYCRG-MUEPYXEXSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-17-8-10-21-23(13-17)32-25(15-26(21,3)28-18(2)29)19-9-11-22(30-4)24(14-19)31-16-20-7-5-6-12-27-20/h5-7,9,11-12,14,17,21,23,25H,8,10,13,15-16H2,1-4H3,(H,28,29)/t17-,21-,23-,25-,26+/m1/s1.
What are the key properties of N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 438.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110153104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).