2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide

C20H28N4O3 — CID 172658558

IUPAC2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(c3ncccc3C(N)=O)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C20H28N4O3/c1-12(25)23-17-7-14-9-24(20-16(19(21)26)3-2-6-22-20)10-15(14)8-18(17)27-11-13-4-5-13/h2-3,6,13-15,17-18H,4-5,7-11H2,1H3,(H2,21,26)(H,23,25)/t14-,15+,17-,18-/m1/s1
InChIKeyDJFTVTYPUISCHA-CYGHRXIMSA-N
MW372.47 g/mol
LogP1.33
Rot. Bonds6

About 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide

2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide (PubChem CID 172658558) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide
PubChem CID172658558
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(c3ncccc3C(N)=O)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C20H28N4O3/c1-12(25)23-17-7-14-9-24(20-16(19(21)26)3-2-6-22-20)10-15(14)8-18(17)27-11-13-4-5-13/h2-3,6,13-15,17-18H,4-5,7-11H2,1H3,(H2,21,26)(H,23,25)/t14-,15+,17-,18-/m1/s1
InChIKeyDJFTVTYPUISCHA-CYGHRXIMSA-N
XLogP1.33
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide (CID 172658558) is 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide is CC(=O)N[C@@H]1C[C@@H]2CN(c3ncccc3C(N)=O)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide?
The InChIKey is DJFTVTYPUISCHA-CYGHRXIMSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-12(25)23-17-7-14-9-24(20-16(19(21)26)3-2-6-22-20)10-15(14)8-18(17)27-11-13-4-5-13/h2-3,6,13-15,17-18H,4-5,7-11H2,1H3,(H2,21,26)(H,23,25)/t14-,15+,17-,18-/m1/s1.
What are the key properties of 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide?
2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 172658558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).