N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C18H24N4O3 — CID 172665468

IUPACN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(-c4ccn[nH]4)o3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C18H24N4O3/c1-11(23)20-16-6-12-8-22(9-13(12)7-17(16)24)10-14-2-3-18(25-14)15-4-5-19-21-15/h2-5,12-13,16-17,24H,6-10H2,1H3,(H,19,21)(H,20,23)/t12-,13+,16-,17-/m1/s1
InChIKeyWKNFGQLBDSNHEZ-DLTLXFJOSA-N
MW344.42 g/mol
LogP1.38
Rot. Bonds4

About N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172665468) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172665468
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(-c4ccn[nH]4)o3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C18H24N4O3/c1-11(23)20-16-6-12-8-22(9-13(12)7-17(16)24)10-14-2-3-18(25-14)15-4-5-19-21-15/h2-5,12-13,16-17,24H,6-10H2,1H3,(H,19,21)(H,20,23)/t12-,13+,16-,17-/m1/s1
InChIKeyWKNFGQLBDSNHEZ-DLTLXFJOSA-N
XLogP1.38
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172665468) is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(-c4ccn[nH]4)o3)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is WKNFGQLBDSNHEZ-DLTLXFJOSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-11(23)20-16-6-12-8-22(9-13(12)7-17(16)24)10-14-2-3-18(25-14)15-4-5-19-21-15/h2-5,12-13,16-17,24H,6-10H2,1H3,(H,19,21)(H,20,23)/t12-,13+,16-,17-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 344.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172665468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).