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

C21H26N4O2 — CID 110137120

IUPACN-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@]12CN(Cc3cccc4ncccc34)C[C@H]1CCN(C(C)=O)C2
InChIInChI=1S/C21H26N4O2/c1-15(26)23-21-13-24(12-18(21)8-10-25(14-21)16(2)27)11-17-5-3-7-20-19(17)6-4-9-22-20/h3-7,9,18H,8,10-14H2,1-2H3,(H,23,26)/t18-,21+/m1/s1
InChIKeyCWOVQJOQCYYDMJ-NQIIRXRSSA-N
MW366.46 g/mol
LogP1.79
Rot. Bonds3

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

N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide (PubChem CID 110137120) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
PubChem CID110137120
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC NameN-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide
SMILESCC(=O)N[C@]12CN(Cc3cccc4ncccc34)C[C@H]1CCN(C(C)=O)C2
InChIInChI=1S/C21H26N4O2/c1-15(26)23-21-13-24(12-18(21)8-10-25(14-21)16(2)27)11-17-5-3-7-20-19(17)6-4-9-22-20/h3-7,9,18H,8,10-14H2,1-2H3,(H,23,26)/t18-,21+/m1/s1
InChIKeyCWOVQJOQCYYDMJ-NQIIRXRSSA-N
XLogP1.79
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
(3S)-3-amino-N-(quinolin-5-ylmethyl)pyrrolidine-1-carboxamide
CID 154795406
1-pyrrolidin-1-yl-3-[1-(quinolin-5-ylmethyl)piperidin-4-yl]propan-1-one
CID 42521399
(3R)-3-[(dimethylamino)methyl]-1-(quinolin-5-ylmethyl)piperidin-3-ol
CID 95897724
pyridin-4-yl-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124970603
(2-methylpyrimidin-5-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124966364
1-[(3aR,8aR)-1-(quinolin-5-ylmethyl)-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
CID 110136317
2-[(2S)-1-cyclopentyl-4-(quinolin-5-ylmethyl)piperazin-2-yl]ethanol
CID 28955815
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
2-(4-acetylpiperazin-1-yl)-N-quinolin-5-ylacetamide
CID 17428284
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-5-ylmethyl)piperidin-3-ol
CID 45252313
N-cyclopropyl-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56739434

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The IUPAC name of 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) is N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide.
What is the SMILES notation for N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The canonical SMILES for N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is CC(=O)N[C@]12CN(Cc3cccc4ncccc34)C[C@H]1CCN(C(C)=O)C2.
What is the InChIKey of N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
The InChIKey is CWOVQJOQCYYDMJ-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(26)23-21-13-24(12-18(21)8-10-25(14-21)16(2)27)11-17-5-3-7-20-19(17)6-4-9-22-20/h3-7,9,18H,8,10-14H2,1-2H3,(H,23,26)/t18-,21+/m1/s1.
What are the key properties of N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide?
N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide has a molecular weight of 366.46 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-5-acetyl-2-(quinolin-5-ylmethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl]acetamide is sourced from PubChem (CID 110137120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).