2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide

C26H34N4O3 — CID 129457530

IUPAC2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CN1CC[C@@H]2[C@@H](c3ccccc3)N(C)C[C@]2(NC(C)=O)C1
InChIInChI=1S/C26H34N4O3/c1-18-10-11-23(33-4)22(14-18)27-24(32)15-30-13-12-21-25(20-8-6-5-7-9-20)29(3)16-26(21,17-30)28-19(2)31/h5-11,14,21,25H,12-13,15-17H2,1-4H3,(H,27,32)(H,28,31)/t21-,25-,26+/m1/s1
InChIKeyPVRZDBDZBWKXIC-QGDZQMKYSA-N
MW450.58 g/mol
LogP2.83
Rot. Bonds6

About 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 129457530) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID129457530
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CN1CC[C@@H]2[C@@H](c3ccccc3)N(C)C[C@]2(NC(C)=O)C1
InChIInChI=1S/C26H34N4O3/c1-18-10-11-23(33-4)22(14-18)27-24(32)15-30-13-12-21-25(20-8-6-5-7-9-20)29(3)16-26(21,17-30)28-19(2)31/h5-11,14,21,25H,12-13,15-17H2,1-4H3,(H,27,32)(H,28,31)/t21-,25-,26+/m1/s1
InChIKeyPVRZDBDZBWKXIC-QGDZQMKYSA-N
XLogP2.83
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide with MolForge

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2464605
N-(2-methoxy-5-methylphenyl)-2-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]acetamide
CID 125002684
N-(2-methoxy-5-methylphenyl)-2-[(5R,6R)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]acetamide
CID 125002685
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
2-(3-hydroxy-3-methylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 115874121
(2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide
CID 110076483
N-(2-methoxy-5-methylphenyl)-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]acetamide
CID 60506456
N-(2-methoxy-5-methylphenyl)-2-[[2-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]acetamide
CID 32710089
N-(2-methoxy-5-methylphenyl)-2-[(5S,9S)-9-phenylmethoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]acetamide
CID 110167123
(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910879
2-[[2-[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 55838143
N-(2-methoxy-5-methylphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110860294

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 129457530) is 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CN1CC[C@@H]2[C@@H](c3ccccc3)N(C)C[C@]2(NC(C)=O)C1.
What is the InChIKey of 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is PVRZDBDZBWKXIC-QGDZQMKYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-18-10-11-23(33-4)22(14-18)27-24(32)15-30-13-12-21-25(20-8-6-5-7-9-20)29(3)16-26(21,17-30)28-19(2)31/h5-11,14,21,25H,12-13,15-17H2,1-4H3,(H,27,32)(H,28,31)/t21-,25-,26+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 450.58 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 129457530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).