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

C21H28N6O2 — CID 172665609

IUPACN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H]1C[C@H]2CN(c3cnccn3)C[C@H]2C[C@@H]1OCC1CC1
InChIInChI=1S/C21H28N6O2/c1-26-18(4-5-24-26)21(28)25-17-8-15-11-27(20-10-22-6-7-23-20)12-16(15)9-19(17)29-13-14-2-3-14/h4-7,10,14-17,19H,2-3,8-9,11-13H2,1H3,(H,25,28)/t15-,16+,17-,19-/m0/s1
InChIKeyDEUXMJGYXRCQST-ZMMAXQRCSA-N
MW396.50 g/mol
LogP1.65
Rot. Bonds6

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

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 172665609) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 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]-2-methylpyrazole-3-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]-2-methylpyrazole-3-carboxamide
PubChem CID172665609
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H]1C[C@H]2CN(c3cnccn3)C[C@H]2C[C@@H]1OCC1CC1
InChIInChI=1S/C21H28N6O2/c1-26-18(4-5-24-26)21(28)25-17-8-15-11-27(20-10-22-6-7-23-20)12-16(15)9-19(17)29-13-14-2-3-14/h4-7,10,14-17,19H,2-3,8-9,11-13H2,1H3,(H,25,28)/t15-,16+,17-,19-/m0/s1
InChIKeyDEUXMJGYXRCQST-ZMMAXQRCSA-N
XLogP1.65
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.65
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]-2-methylpyrazole-3-carboxamide with MolForge

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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]-2-methylpyrazole-3-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]-2-methylpyrazole-3-carboxamide (CID 172665609) is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazole-3-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]-2-methylpyrazole-3-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]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H]1C[C@H]2CN(c3cnccn3)C[C@H]2C[C@@H]1OCC1CC1.
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]-2-methylpyrazole-3-carboxamide?
The InChIKey is DEUXMJGYXRCQST-ZMMAXQRCSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-26-18(4-5-24-26)21(28)25-17-8-15-11-27(20-10-22-6-7-23-20)12-16(15)9-19(17)29-13-14-2-3-14/h4-7,10,14-17,19H,2-3,8-9,11-13H2,1H3,(H,25,28)/t15-,16+,17-,19-/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]-2-methylpyrazole-3-carboxamide?
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 1.65, 6 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]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 172665609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).