N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

C26H38N2O5 — CID 110153508

IUPACN-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
SMILESCN(C(=O)CCN1CCCC1=O)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O
InChIInChI=1S/C26H38N2O5/c1-25-17-20(19-7-4-3-5-8-19)18-26(33-25,13-16-29)12-10-21(24(25)32)27(2)22(30)11-15-28-14-6-9-23(28)31/h3-5,7-8,20-21,24,29,32H,6,9-18H2,1-2H3/t20-,21+,24-,25+,26-/m1/s1
InChIKeySMCMRTSNYCIFLV-PYPDKIPXSA-N
MW458.60 g/mol
LogP2.45
Rot. Bonds7

About N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide (PubChem CID 110153508) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
PubChem CID110153508
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC NameN-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
SMILESCN(C(=O)CCN1CCCC1=O)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O
InChIInChI=1S/C26H38N2O5/c1-25-17-20(19-7-4-3-5-8-19)18-26(33-25,13-16-29)12-10-21(24(25)32)27(2)22(30)11-15-28-14-6-9-23(28)31/h3-5,7-8,20-21,24,29,32H,6,9-18H2,1-2H3/t20-,21+,24-,25+,26-/m1/s1
InChIKeySMCMRTSNYCIFLV-PYPDKIPXSA-N
XLogP2.45
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide with MolForge

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Related Compounds

N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-2-morpholin-4-ylacetamide
CID 110153476
2-ethoxy-N-[(1S,2S,3R,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methylacetamide
CID 110153267
N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]cyclohexanecarboxamide
CID 110153384
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclopentyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 110125258
N-methyl-3-(2-oxopyrrolidin-1-yl)-N-[1-(5-phenylpyrazolidin-3-yl)ethyl]propanamide
CID 134127928
N-methyl-2-(2-oxoazocan-1-yl)-N-(4-phenylcyclohexyl)acetamide
CID 55761544
3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide
CID 110153398
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
(1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol
CID 110153265
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]butanamide
CID 45246349
(3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 164636458
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]butanamide
CID 45225536

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide (CID 110153508) is N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide is CN(C(=O)CCN1CCCC1=O)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide?
The InChIKey is SMCMRTSNYCIFLV-PYPDKIPXSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-25-17-20(19-7-4-3-5-8-19)18-26(33-25,13-16-29)12-10-21(24(25)32)27(2)22(30)11-15-28-14-6-9-23(28)31/h3-5,7-8,20-21,24,29,32H,6,9-18H2,1-2H3/t20-,21+,24-,25+,26-/m1/s1.
What are the key properties of N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide?
N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide has a molecular weight of 458.60 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 110153508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).