(3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide

C20H21N5O2 — CID 146150026

IUPAC(3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
SMILESO=C(Nc1ccc2nc(-c3ccccn3)oc2c1)N1CC[C@@H]2CNC[C@@H]2C1
InChIInChI=1S/C20H21N5O2/c26-20(25-8-6-13-10-21-11-14(13)12-25)23-15-4-5-16-18(9-15)27-19(24-16)17-3-1-2-7-22-17/h1-5,7,9,13-14,21H,6,8,10-12H2,(H,23,26)/t13-,14-/m1/s1
InChIKeyMSLWDDIJCQKMHZ-ZIAGYGMSSA-N
MW363.42 g/mol
LogP2.96
Rot. Bonds2

About (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide

(3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide (PubChem CID 146150026) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
PubChem CID146150026
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name(3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
SMILESO=C(Nc1ccc2nc(-c3ccccn3)oc2c1)N1CC[C@@H]2CNC[C@@H]2C1
InChIInChI=1S/C20H21N5O2/c26-20(25-8-6-13-10-21-11-14(13)12-25)23-15-4-5-16-18(9-15)27-19(24-16)17-3-1-2-7-22-17/h1-5,7,9,13-14,21H,6,8,10-12H2,(H,23,26)/t13-,14-/m1/s1
InChIKeyMSLWDDIJCQKMHZ-ZIAGYGMSSA-N
XLogP2.96
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide with MolForge

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Related Compounds

5-methyl-1-[(2-pyridin-2-yl-1,3-benzoxazol-6-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122102761
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-pyrrolidin-3-ylpiperidine-1-carboxamide
CID 128752639
(3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 111431736
(3aR,7aS)-N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167787007
N-[4-(propanoylamino)phenyl]-N'-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)oxamide
CID 146129396
N-(2,3-dipyridin-2-ylquinoxalin-6-yl)-3-phenylpyrrolidine-1-carboxamide
CID 5013877
4-methyl-4-[(2-pyridin-2-yl-1,3-benzoxazol-6-yl)carbamoylamino]pentanoic acid
CID 122089064
N-[4-(2-pyridin-2-ylethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 156607956
1-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-3-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)urea
CID 97339290
(1R,6S,7S)-7-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide
CID 169175983
4-[hydroxy(pyridin-2-yl)methyl]-N-(2-methyl-1-benzofuran-5-yl)piperidine-1-carboxamide
CID 72913425
2,2-difluoro-2-(3-methylphenyl)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)acetamide
CID 166322453

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The IUPAC name of (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide (CID 146150026) is (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The canonical SMILES for (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide is O=C(Nc1ccc2nc(-c3ccccn3)oc2c1)N1CC[C@@H]2CNC[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
The InChIKey is MSLWDDIJCQKMHZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-20(25-8-6-13-10-21-11-14(13)12-25)23-15-4-5-16-18(9-15)27-19(24-16)17-3-1-2-7-22-17/h1-5,7,9,13-14,21H,6,8,10-12H2,(H,23,26)/t13-,14-/m1/s1.
What are the key properties of (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide?
(3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 146150026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).