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

C22H29N5O3 — CID 175645494

IUPACN-[(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
SMILESCc1nc(C(=O)N[C@H]2C[C@H]3CN(c4nccnc4C)C[C@H]3C[C@@H]2OCC2CC2)co1
InChIInChI=1S/C22H29N5O3/c1-13-21(24-6-5-23-13)27-9-16-7-18(26-22(28)19-12-29-14(2)25-19)20(8-17(16)10-27)30-11-15-3-4-15/h5-6,12,15-18,20H,3-4,7-11H2,1-2H3,(H,26,28)/t16-,17+,18-,20-/m0/s1
InChIKeyLGEKWLOGKPXPAQ-DMUMMCEESA-N
MW411.51 g/mol
LogP2.52
Rot. Bonds6

About 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

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 (PubChem CID 175645494) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID175645494
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[(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
SMILESCc1nc(C(=O)N[C@H]2C[C@H]3CN(c4nccnc4C)C[C@H]3C[C@@H]2OCC2CC2)co1
InChIInChI=1S/C22H29N5O3/c1-13-21(24-6-5-23-13)27-9-16-7-18(26-22(28)19-12-29-14(2)25-19)20(8-17(16)10-27)30-11-15-3-4-15/h5-6,12,15-18,20H,3-4,7-11H2,1-2H3,(H,26,28)/t16-,17+,18-,20-/m0/s1
InChIKeyLGEKWLOGKPXPAQ-DMUMMCEESA-N
XLogP2.52
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C(=O)N[C@H]2C[C@H]3CN(c4nccnc4C)C[C@H]3C[C@@H]2OCC2CC2)co1.
What is the InChIKey of 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?
The InChIKey is LGEKWLOGKPXPAQ-DMUMMCEESA-N. The full InChI is InChI=1S/C22H29N5O3/c1-13-21(24-6-5-23-13)27-9-16-7-18(26-22(28)19-12-29-14(2)25-19)20(8-17(16)10-27)30-11-15-3-4-15/h5-6,12,15-18,20H,3-4,7-11H2,1-2H3,(H,26,28)/t16-,17+,18-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 411.51 g/mol, XLogP of 2.52, 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-(3-methylpyrazin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 175645494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).