(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

C23H28N4O3 — CID 154579743

IUPAC(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCNC(=O)[C@]12C[C@@H](NC(=O)c3ccc(OC)nc3)C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H28N4O3/c1-24-22(29)23-11-19(26-21(28)17-8-9-20(30-2)25-12-17)10-18(23)14-27(15-23)13-16-6-4-3-5-7-16/h3-9,12,18-19H,10-11,13-15H2,1-2H3,(H,24,29)(H,26,28)/t18-,19-,23-/m0/s1
InChIKeyPPKGAHMFADKFNJ-YDHSSHFGSA-N
MW408.50 g/mol
LogP1.85
Rot. Bonds6

About (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (PubChem CID 154579743) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
PubChem CID154579743
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCNC(=O)[C@]12C[C@@H](NC(=O)c3ccc(OC)nc3)C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H28N4O3/c1-24-22(29)23-11-19(26-21(28)17-8-9-20(30-2)25-12-17)10-18(23)14-27(15-23)13-16-6-4-3-5-7-16/h3-9,12,18-19H,10-11,13-15H2,1-2H3,(H,24,29)(H,26,28)/t18-,19-,23-/m0/s1
InChIKeyPPKGAHMFADKFNJ-YDHSSHFGSA-N
XLogP1.85
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide
CID 155881482
(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579735
(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579755
2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 171150384
N-(1-benzylpiperidin-4-yl)-3-(6-methoxy-3-pyridinyl)benzamide
CID 117082777
N-[(3S)-1-benzylpyrrolidin-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 25474035
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
N-(1-benzyl-5-oxopyrrolidin-3-yl)-6-methylpyridine-3-carboxamide
CID 56826631
2-[(3aR,6aS)-5-(6-methoxypyridine-3-carbonyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 166619486
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
4-cyano-N-[(3R)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]benzamide
CID 95107205
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (CID 154579743) is (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is CNC(=O)[C@]12C[C@@H](NC(=O)c3ccc(OC)nc3)C[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The InChIKey is PPKGAHMFADKFNJ-YDHSSHFGSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-24-22(29)23-11-19(26-21(28)17-8-9-20(30-2)25-12-17)10-18(23)14-27(15-23)13-16-6-4-3-5-7-16/h3-9,12,18-19H,10-11,13-15H2,1-2H3,(H,24,29)(H,26,28)/t18-,19-,23-/m0/s1.
What are the key properties of (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is sourced from PubChem (CID 154579743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).