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

C22H26N4O2 — CID 110137665

IUPACN-[(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
SMILESCC(=O)N[C@]12CN[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1ccc(C)nc1)C2
InChIInChI=1S/C22H26N4O2/c1-15-8-9-18(12-23-15)21(28)26-11-10-19-20(17-6-4-3-5-7-17)24-13-22(19,14-26)25-16(2)27/h3-9,12,19-20,24H,10-11,13-14H2,1-2H3,(H,25,27)/t19-,20-,22+/m1/s1
InChIKeyRDPBODOFLRUCPG-SJBKTWHCSA-N
MW378.48 g/mol
LogP2.07
Rot. Bonds3

About 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

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 (PubChem CID 110137665) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID110137665
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[(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
SMILESCC(=O)N[C@]12CN[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1ccc(C)nc1)C2
InChIInChI=1S/C22H26N4O2/c1-15-8-9-18(12-23-15)21(28)26-11-10-19-20(17-6-4-3-5-7-17)24-13-22(19,14-26)25-16(2)27/h3-9,12,19-20,24H,10-11,13-14H2,1-2H3,(H,25,27)/t19-,20-,22+/m1/s1
InChIKeyRDPBODOFLRUCPG-SJBKTWHCSA-N
XLogP2.07
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-methyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 144534976
1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 16790190
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818
8-(6-methylpyridine-3-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 131662428
[(3S)-4-methyl-3-phenylpiperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124989714
1-[2-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 134689506
[3-(methylamino)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119413830
(6-methyl-3-pyridinyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119999664
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615240
N-[(3aS,7aR)-5-(3-phenoxybenzoyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]acetamide
CID 155984068
[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 110124578
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@]12CN[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1ccc(C)nc1)C2.
What is the InChIKey of 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?
The InChIKey is RDPBODOFLRUCPG-SJBKTWHCSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-8-9-18(12-23-15)21(28)26-11-10-19-20(17-6-4-3-5-7-17)24-13-22(19,14-26)25-16(2)27/h3-9,12,19-20,24H,10-11,13-14H2,1-2H3,(H,25,27)/t19-,20-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 378.48 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110137665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).