N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide

C26H38N2O3 — CID 28962590

IUPACN-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C26H38N2O3/c1-17(25(31)28-15-7-8-16-28)20-11-13-26(3)14-12-21(18(2)22(26)23(20)29)27-24(30)19-9-5-4-6-10-19/h4-6,9-10,17-18,20-23,29H,7-8,11-16H2,1-3H3,(H,27,30)/t17-,18+,20+,21-,22+,23-,26-/m0/s1
InChIKeyUAPMLPUGFYFEKS-YWHDMBOESA-N
MW426.60 g/mol
LogP3.87
Rot. Bonds4

About N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide

N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide (PubChem CID 28962590) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
PubChem CID28962590
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC NameN-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C26H38N2O3/c1-17(25(31)28-15-7-8-16-28)20-11-13-26(3)14-12-21(18(2)22(26)23(20)29)27-24(30)19-9-5-4-6-10-19/h4-6,9-10,17-18,20-23,29H,7-8,11-16H2,1-3H3,(H,27,30)/t17-,18+,20+,21-,22+,23-,26-/m0/s1
InChIKeyUAPMLPUGFYFEKS-YWHDMBOESA-N
XLogP3.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
The IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide (CID 28962590) is N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide.
What is the SMILES notation for N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
The canonical SMILES for N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide is C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
The InChIKey is UAPMLPUGFYFEKS-YWHDMBOESA-N. The full InChI is InChI=1S/C26H38N2O3/c1-17(25(31)28-15-7-8-16-28)20-11-13-26(3)14-12-21(18(2)22(26)23(20)29)27-24(30)19-9-5-4-6-10-19/h4-6,9-10,17-18,20-23,29H,7-8,11-16H2,1-3H3,(H,27,30)/t17-,18+,20+,21-,22+,23-,26-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide has a molecular weight of 426.60 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide is sourced from PubChem (CID 28962590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).