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

C23H33N3O3 — CID 110137002

IUPACN-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(Cc3ccccc3OC3CCCC3)C[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C23H33N3O3/c1-17(27)24-23-11-12-25(14-20(23)15-26(16-23)18(2)28)13-19-7-3-6-10-22(19)29-21-8-4-5-9-21/h3,6-7,10,20-21H,4-5,8-9,11-16H2,1-2H3,(H,24,27)/t20-,23-/m1/s1
InChIKeyUIMGZESBKMCJHJ-NFBKMPQASA-N
MW399.54 g/mol
LogP2.57
Rot. Bonds5

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

N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide (PubChem CID 110137002) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.

Molecular Properties

Compound NameN-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
PubChem CID110137002
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(Cc3ccccc3OC3CCCC3)C[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C23H33N3O3/c1-17(27)24-23-11-12-25(14-20(23)15-26(16-23)18(2)28)13-19-7-3-6-10-22(19)29-21-8-4-5-9-21/h3,6-7,10,20-21H,4-5,8-9,11-16H2,1-2H3,(H,24,27)/t20-,23-/m1/s1
InChIKeyUIMGZESBKMCJHJ-NFBKMPQASA-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

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Related Compounds

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-[(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,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 110137117
(4R)-8-[(2-cyclopentyloxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97207663
1-[(2-cyclobutyloxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122002784
2-[[1-[(2-cyclopentyloxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042861
[1-[(2-cyclopentyloxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72863715
N-[4-[(2-cyclobutyloxyphenyl)methylamino]cyclohexyl]acetamide
CID 99634765
2-[[4-[(2-cyclopentyloxyphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043587
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
2-amino-N-[(2-cyclopentyloxyphenyl)methyl]acetamide
CID 119284470
1-[(2-cyclopentyloxyphenyl)methyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 131941541

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The IUPAC name of 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) is N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide.
What is the SMILES notation for N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The canonical SMILES for N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is CC(=O)N[C@@]12CCN(Cc3ccccc3OC3CCCC3)C[C@@H]1CN(C(C)=O)C2.
What is the InChIKey of N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The InChIKey is UIMGZESBKMCJHJ-NFBKMPQASA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17(27)24-23-11-12-25(14-20(23)15-26(16-23)18(2)28)13-19-7-3-6-10-22(19)29-21-8-4-5-9-21/h3,6-7,10,20-21H,4-5,8-9,11-16H2,1-2H3,(H,24,27)/t20-,23-/m1/s1.
What are the key properties of N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide?
N-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-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-[(3aR,7aS)-2-acetyl-5-[(2-cyclopentyloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide is sourced from PubChem (CID 110137002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).