3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C28H44N2O4 — CID 25339648

IUPAC3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC2CCOCC2)cc1
InChIInChI=1S/C28H44N2O4/c1-26(2)18-24(30-21-10-15-34-16-11-21)28(14-13-27(3,32)17-23(26)28)12-9-25(31)29-19-20-5-7-22(33-4)8-6-20/h5-8,21,23-24,30,32H,9-19H2,1-4H3,(H,29,31)/t23-,24-,27-,28-/m0/s1
InChIKeyWDIYEOMOMINMGI-LSGCGUROSA-N
MW472.67 g/mol
LogP4.20
Rot. Bonds8

About 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide

3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 25339648) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID25339648
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC Name3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC2CCOCC2)cc1
InChIInChI=1S/C28H44N2O4/c1-26(2)18-24(30-21-10-15-34-16-11-21)28(14-13-27(3,32)17-23(26)28)12-9-25(31)29-19-20-5-7-22(33-4)8-6-20/h5-8,21,23-24,30,32H,9-19H2,1-4H3,(H,29,31)/t23-,24-,27-,28-/m0/s1
InChIKeyWDIYEOMOMINMGI-LSGCGUROSA-N
XLogP4.20
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 25339648) is 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC2CCOCC2)cc1.
What is the InChIKey of 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is WDIYEOMOMINMGI-LSGCGUROSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-26(2)18-24(30-21-10-15-34-16-11-21)28(14-13-27(3,32)17-23(26)28)12-9-25(31)29-19-20-5-7-22(33-4)8-6-20/h5-8,21,23-24,30,32H,9-19H2,1-4H3,(H,29,31)/t23-,24-,27-,28-/m0/s1.
What are the key properties of 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 472.67 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 25339648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).