N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide

C23H33N3O3 — CID 110137117

IUPACN-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@]12CN(Cc3cccc(OC4CCCC4)c3)C[C@H]1CCN(C(C)=O)C2
InChIInChI=1S/C23H33N3O3/c1-17(27)24-23-15-25(14-20(23)10-11-26(16-23)18(2)28)13-19-6-5-9-22(12-19)29-21-7-3-4-8-21/h5-6,9,12,20-21H,3-4,7-8,10-11,13-16H2,1-2H3,(H,24,27)/t20-,23+/m1/s1
InChIKeyOBGZWXVJGVJSGD-OFNKIYASSA-N
MW399.54 g/mol
LogP2.57
Rot. Bonds5

About N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide

N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide (PubChem CID 110137117) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
PubChem CID110137117
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@]12CN(Cc3cccc(OC4CCCC4)c3)C[C@H]1CCN(C(C)=O)C2
InChIInChI=1S/C23H33N3O3/c1-17(27)24-23-15-25(14-20(23)10-11-26(16-23)18(2)28)13-19-6-5-9-22(12-19)29-21-7-3-4-8-21/h5-6,9,12,20-21H,3-4,7-8,10-11,13-16H2,1-2H3,(H,24,27)/t20-,23+/m1/s1
InChIKeyOBGZWXVJGVJSGD-OFNKIYASSA-N
XLogP2.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide with MolForge

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Related Compounds

N-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 110137092
N-[(3aS,7aS)-5-acetyl-2-[(4-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110137050
N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 110137120
N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110137002
N-[1-[(3-cyclopentyloxyphenyl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 154793860
1-[(3-cyclopentyloxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040362
(3S)-1-[(3-cyclopentyloxyphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99959391
N-[1-[(3-cyclopentyloxyphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 77081003
2-[1-[(3-cyclopentyloxyphenyl)methyl]pyrrolidin-2-yl]ethanol
CID 74247164
1-[(3-cyclopentyloxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112844466
1-[4-(3-ethylphenoxy)piperidin-1-yl]propan-1-one
CID 110603192
N-[(3-cyclohexyloxyphenyl)methyl]-4-ethylpiperazine-1-carboxamide
CID 86943869

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The IUPAC name of N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide (CID 110137117) is N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.
What is the SMILES notation for N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The canonical SMILES for N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is CC(=O)N[C@]12CN(Cc3cccc(OC4CCCC4)c3)C[C@H]1CCN(C(C)=O)C2.
What is the InChIKey of N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The InChIKey is OBGZWXVJGVJSGD-OFNKIYASSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17(27)24-23-15-25(14-20(23)10-11-26(16-23)18(2)28)13-19-6-5-9-22(12-19)29-21-7-3-4-8-21/h5-6,9,12,20-21H,3-4,7-8,10-11,13-16H2,1-2H3,(H,24,27)/t20-,23+/m1/s1.
What are the key properties of N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is sourced from PubChem (CID 110137117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).