2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid

C20H30N4O6 — CID 172909936

IUPAC2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid
SMILESNC(=O)c1ccnc(N2C[C@H]3C[C@@H](N4CCCC4)[C@H](O)C[C@H]3C2)c1.O=CO.O=CO
InChIInChI=1S/C18H26N4O2.2CH2O2/c19-18(24)12-3-4-20-17(9-12)22-10-13-7-15(21-5-1-2-6-21)16(23)8-14(13)11-22;2*2-1-3/h3-4,9,13-16,23H,1-2,5-8,10-11H2,(H2,19,24);2*1H,(H,2,3)/t13-,14+,15-,16-;;/m1../s1
InChIKeyWMVSRHUHXUAQPZ-QCDIAWODSA-N
MW422.48 g/mol
LogP0.25
Rot. Bonds3

About 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid

2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid (PubChem CID 172909936) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid.

Molecular Properties

Compound Name2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid
PubChem CID172909936
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid
SMILESNC(=O)c1ccnc(N2C[C@H]3C[C@@H](N4CCCC4)[C@H](O)C[C@H]3C2)c1.O=CO.O=CO
InChIInChI=1S/C18H26N4O2.2CH2O2/c19-18(24)12-3-4-20-17(9-12)22-10-13-7-15(21-5-1-2-6-21)16(23)8-14(13)11-22;2*2-1-3/h3-4,9,13-16,23H,1-2,5-8,10-11H2,(H2,19,24);2*1H,(H,2,3)/t13-,14+,15-,16-;;/m1../s1
InChIKeyWMVSRHUHXUAQPZ-QCDIAWODSA-N
XLogP0.25
TPSA157.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid with MolForge

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-4-carboxylic acid
CID 83832434
2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxamide
CID 138380561
[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-piperidin-1-ylmethanone
CID 172671319
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid
CID 172913158
2-[4-[(3S)-3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl]pyridine-4-carboxamide
CID 95524873
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
CID 172672484
2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyridine-4-carboxylic acid
CID 56874712
2-[2-(aminomethyl)morpholin-4-yl]pyridine-4-carboxamide
CID 114399474
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 172667729
1-(4-carbamoyl-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
CID 63124598
2-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]pyridine-4-carboxamide
CID 39776331
2-[3-(morpholin-4-ylmethyl)piperidin-1-yl]pyridine-4-carboxamide
CID 71996494

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid?
The IUPAC name of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid (CID 172909936) is 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid.
What is the SMILES notation for 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid?
The canonical SMILES for 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid is NC(=O)c1ccnc(N2C[C@H]3C[C@@H](N4CCCC4)[C@H](O)C[C@H]3C2)c1.O=CO.O=CO.
What is the InChIKey of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid?
The InChIKey is WMVSRHUHXUAQPZ-QCDIAWODSA-N. The full InChI is InChI=1S/C18H26N4O2.2CH2O2/c19-18(24)12-3-4-20-17(9-12)22-10-13-7-15(21-5-1-2-6-21)16(23)8-14(13)11-22;2*2-1-3/h3-4,9,13-16,23H,1-2,5-8,10-11H2,(H2,19,24);2*1H,(H,2,3)/t13-,14+,15-,16-;;/m1../s1.
What are the key properties of 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid?
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid has a molecular weight of 422.48 g/mol, XLogP of 0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid is sourced from PubChem (CID 172909936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).