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

C21H29N3O3 — CID 110137802

IUPACN-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CN(C(=O)C(C)C)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2
InChIInChI=1S/C21H29N3O3/c1-14(2)20(27)23-11-10-18-19(17-8-6-5-7-9-17)24(16(4)26)13-21(18,12-23)22-15(3)25/h5-9,14,18-19H,10-13H2,1-4H3,(H,22,25)/t18-,19-,21-/m1/s1
InChIKeyUYTCCRRWKCIUPP-SFHLNBCPSA-N
MW371.48 g/mol
LogP1.97
Rot. Bonds3

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

N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide (PubChem CID 110137802) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
PubChem CID110137802
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@@]12CN(C(=O)C(C)C)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2
InChIInChI=1S/C21H29N3O3/c1-14(2)20(27)23-11-10-18-19(17-8-6-5-7-9-17)24(16(4)26)13-21(18,12-23)22-15(3)25/h5-9,14,18-19H,10-13H2,1-4H3,(H,22,25)/t18-,19-,21-/m1/s1
InChIKeyUYTCCRRWKCIUPP-SFHLNBCPSA-N
XLogP1.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(1S,3aS,7aR)-5-(2,2-diphenylacetyl)-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 110149897
N-[(1S,3aR,7aR)-5-acetyl-1-phenyl-2-(1H-pyrazole-5-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 110137891
N-[(3S,3aR,7aS)-2-acetyl-5-(cyclopentanecarbonyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110137933
N-[(3S,3aR,7aS)-2-acetyl-5-(cyclobutylmethyl)-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-7a-yl]acetamide
CID 110137790
1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 5338445
N-[(1S,3aS,7aR)-5-(6-methylpyridine-3-carbonyl)-1-phenyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 110137665
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
1-(2-methylpropanoyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004076
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
3-acetamido-4-hydroxy-4-methyl-2-phenyl-N-propan-2-ylpiperidine-1-carboxamide
CID 162799918
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859
N-[2-(dimethylamino)-1-phenylethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 78845973

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The IUPAC name of N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide (CID 110137802) is N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.
What is the SMILES notation for N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The canonical SMILES for N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is CC(=O)N[C@@]12CN(C(=O)C(C)C)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2.
What is the InChIKey of N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The InChIKey is UYTCCRRWKCIUPP-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14(2)20(27)23-11-10-18-19(17-8-6-5-7-9-17)24(16(4)26)13-21(18,12-23)22-15(3)25/h5-9,14,18-19H,10-13H2,1-4H3,(H,22,25)/t18-,19-,21-/m1/s1.
What are the key properties of N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide has a molecular weight of 371.48 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aR,7aR)-2-acetyl-5-(2-methylpropanoyl)-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is sourced from PubChem (CID 110137802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).