N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide

C22H26N6O2 — CID 172663419

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H]2C[C@H]3CN(Cc4cnc5ccccc5n4)C[C@H]3C[C@@H]2O)cn1
InChIInChI=1S/C22H26N6O2/c1-27-10-16(8-24-27)22(30)26-20-6-14-11-28(12-15(14)7-21(20)29)13-17-9-23-18-4-2-3-5-19(18)25-17/h2-5,8-10,14-15,20-21,29H,6-7,11-13H2,1H3,(H,26,30)/t14-,15+,20-,21-/m0/s1
InChIKeyVKNDMHNCGODZJS-YQMDMEMYSA-N
MW406.49 g/mol
LogP1.36
Rot. Bonds4

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 172663419) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide
PubChem CID172663419
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H]2C[C@H]3CN(Cc4cnc5ccccc5n4)C[C@H]3C[C@@H]2O)cn1
InChIInChI=1S/C22H26N6O2/c1-27-10-16(8-24-27)22(30)26-20-6-14-11-28(12-15(14)7-21(20)29)13-17-9-23-18-4-2-3-5-19(18)25-17/h2-5,8-10,14-15,20-21,29H,6-7,11-13H2,1H3,(H,26,30)/t14-,15+,20-,21-/m0/s1
InChIKeyVKNDMHNCGODZJS-YQMDMEMYSA-N
XLogP1.36
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methyltriazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorothiophene-2-carboxamide
CID 172663263
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 172659813
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 175643354
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3H-benzimidazole-5-carboxamide
CID 172657361
N-[(3aR,5S,6S,7aS)-2-(1,3-benzothiazol-2-ylmethyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 172670595
(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064363
1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide
CID 96565943
1-methyl-N-[1-(2-phenoxyethyl)piperidin-3-yl]pyrazole-4-carboxamide
CID 171995331
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068
N-[2-(chloromethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide
CID 106366042
1-methyl-N-[(5S,9S)-2-(pyridin-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide
CID 124815429
1-methyl-N-(4-methylcyclohexyl)pyrazole-4-carboxamide
CID 4712824

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide (CID 172663419) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@H]2C[C@H]3CN(Cc4cnc5ccccc5n4)C[C@H]3C[C@@H]2O)cn1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is VKNDMHNCGODZJS-YQMDMEMYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-27-10-16(8-24-27)22(30)26-20-6-14-11-28(12-15(14)7-21(20)29)13-17-9-23-18-4-2-3-5-19(18)25-17/h2-5,8-10,14-15,20-21,29H,6-7,11-13H2,1H3,(H,26,30)/t14-,15+,20-,21-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(quinoxalin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 172663419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).