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

C23H33N3O3 — CID 110137092

IUPACN-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CN(Cc3ccc(OC4CCCC4)cc3)CC[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C23H33N3O3/c1-17(27)24-23-15-25(12-11-20(23)14-26(16-23)18(2)28)13-19-7-9-22(10-8-19)29-21-5-3-4-6-21/h7-10,20-21H,3-6,11-16H2,1-2H3,(H,24,27)/t20-,23-/m1/s1
InChIKeyOLEBUCGZFSCJMM-NFBKMPQASA-N
MW399.54 g/mol
LogP2.57
Rot. Bonds5

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

N-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide (PubChem CID 110137092) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.

Molecular Properties

Compound NameN-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
PubChem CID110137092
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CN(Cc3ccc(OC4CCCC4)cc3)CC[C@@H]1CN(C(C)=O)C2
InChIInChI=1S/C23H33N3O3/c1-17(27)24-23-15-25(12-11-20(23)14-26(16-23)18(2)28)13-19-7-9-22(10-8-19)29-21-5-3-4-6-21/h7-10,20-21H,3-6,11-16H2,1-2H3,(H,24,27)/t20-,23-/m1/s1
InChIKeyOLEBUCGZFSCJMM-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-[(3aS,7aR)-5-acetyl-2-[(3-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 110137117
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
1-acetyl-N-[(4-cyclopentyloxyphenyl)methyl]piperidine-4-carboxamide
CID 110793800
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-[(3aS,7aS)-2-acetyl-5-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110136970
(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 31015761
1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91773142
4-[(3R)-1-[(4-cyclopentyloxyphenyl)methyl]piperidin-3-yl]morpholine
CID 92641147
(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134706501
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 56854894
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl] acetate
CID 46898261

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The IUPAC name of 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) is N-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.
What is the SMILES notation for N-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The canonical SMILES for N-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is CC(=O)N[C@@]12CN(Cc3ccc(OC4CCCC4)cc3)CC[C@@H]1CN(C(C)=O)C2.
What is the InChIKey of N-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The InChIKey is OLEBUCGZFSCJMM-NFBKMPQASA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17(27)24-23-15-25(12-11-20(23)14-26(16-23)18(2)28)13-19-7-9-22(10-8-19)29-21-5-3-4-6-21/h7-10,20-21H,3-6,11-16H2,1-2H3,(H,24,27)/t20-,23-/m1/s1.
What are the key properties of N-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
N-[(3aR,7aR)-2-acetyl-5-[(4-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-[(3aR,7aR)-2-acetyl-5-[(4-cyclopentyloxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is sourced from PubChem (CID 110137092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).