N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide

C21H30N2O3 — CID 135097797

IUPACN-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cccc(NC(=O)C(C)C)c3)C[C@@H]21
InChIInChI=1S/C21H30N2O3/c1-4-21(26)10-6-8-16-12-23(13-18(16)21)20(25)15-7-5-9-17(11-15)22-19(24)14(2)3/h5,7,9,11,14,16,18,26H,4,6,8,10,12-13H2,1-3H3,(H,22,24)/t16-,18+,21-/m1/s1
InChIKeyFUNWMBBPZKCROL-PLMTUMEDSA-N
MW358.48 g/mol
LogP3.29
Rot. Bonds4

About N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide

N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide (PubChem CID 135097797) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide
PubChem CID135097797
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cccc(NC(=O)C(C)C)c3)C[C@@H]21
InChIInChI=1S/C21H30N2O3/c1-4-21(26)10-6-8-16-12-23(13-18(16)21)20(25)15-7-5-9-17(11-15)22-19(24)14(2)3/h5,7,9,11,14,16,18,26H,4,6,8,10,12-13H2,1-3H3,(H,22,24)/t16-,18+,21-/m1/s1
InChIKeyFUNWMBBPZKCROL-PLMTUMEDSA-N
XLogP3.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide with MolForge

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Related Compounds

[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 162627762
(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135108794
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 162635920
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone
CID 135111944
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 162633173
2-methyl-N-[3-(2-methylmorpholine-4-carbonyl)phenyl]propanamide
CID 110352926
2-methyl-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 4094749
N-[3-[4-(2-methoxyethoxy)piperidine-1-carbonyl]phenyl]-2-methylpropanamide
CID 131949645
(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135090676
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one
CID 171145733
ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
CID 9225746
2-methyl-N-[3-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54843283

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide (CID 135097797) is N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide is CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cccc(NC(=O)C(C)C)c3)C[C@@H]21.
What is the InChIKey of N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide?
The InChIKey is FUNWMBBPZKCROL-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-21(26)10-6-8-16-12-23(13-18(16)21)20(25)15-7-5-9-17(11-15)22-19(24)14(2)3/h5,7,9,11,14,16,18,26H,4,6,8,10,12-13H2,1-3H3,(H,22,24)/t16-,18+,21-/m1/s1.
What are the key properties of N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide?
N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide has a molecular weight of 358.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 135097797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).