N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide

C23H29N5O3 — CID 175641789

IUPACN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide
SMILESCOc1cccc(C(=O)N[C@H]2C[C@H]3CN(c4cnccn4)C[C@H]3C[C@@H]2OCC2CC2)n1
InChIInChI=1S/C23H29N5O3/c1-30-22-4-2-3-18(26-22)23(29)27-19-9-16-12-28(21-11-24-7-8-25-21)13-17(16)10-20(19)31-14-15-5-6-15/h2-4,7-8,11,15-17,19-20H,5-6,9-10,12-14H2,1H3,(H,27,29)/t16-,17+,19-,20-/m0/s1
InChIKeyFPAFSRDNXFZNKV-HNJRGHQBSA-N
MW423.52 g/mol
LogP2.32
Rot. Bonds7

About N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide (PubChem CID 175641789) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide
PubChem CID175641789
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide
SMILESCOc1cccc(C(=O)N[C@H]2C[C@H]3CN(c4cnccn4)C[C@H]3C[C@@H]2OCC2CC2)n1
InChIInChI=1S/C23H29N5O3/c1-30-22-4-2-3-18(26-22)23(29)27-19-9-16-12-28(21-11-24-7-8-25-21)13-17(16)10-20(19)31-14-15-5-6-15/h2-4,7-8,11,15-17,19-20H,5-6,9-10,12-14H2,1H3,(H,27,29)/t16-,17+,19-,20-/m0/s1
InChIKeyFPAFSRDNXFZNKV-HNJRGHQBSA-N
XLogP2.32
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

N-[(3aS,5R,6R,7aR)-2-(2-aminopyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172670563
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(3-methylpyrazin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 175645494
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
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]pyridine-2-carboxamide
CID 172673943
2,6-dimethoxy-N-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]pyridine-3-carboxamide
CID 99976530
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-furo[3,2-c]pyridin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172667004
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172655236
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(2,6-dimethylpyridine-3-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663095
N-[(3aR,5S,6S,7aS)-2-(cyclobutanecarbonyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]furan-2-carboxamide
CID 172666012
formic acid;(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 171707899
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide
CID 172658491
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
CID 125223130

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide (CID 175641789) is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide is COc1cccc(C(=O)N[C@H]2C[C@H]3CN(c4cnccn4)C[C@H]3C[C@@H]2OCC2CC2)n1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide?
The InChIKey is FPAFSRDNXFZNKV-HNJRGHQBSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-30-22-4-2-3-18(26-22)23(29)27-19-9-16-12-28(21-11-24-7-8-25-21)13-17(16)10-20(19)31-14-15-5-6-15/h2-4,7-8,11,15-17,19-20H,5-6,9-10,12-14H2,1H3,(H,27,29)/t16-,17+,19-,20-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide?
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-6-methoxypyridine-2-carboxamide is sourced from PubChem (CID 175641789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).