N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C20H31N5O2 — CID 172668315

IUPACN-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(c3nc(N4CCCC4)nc(C)c3C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C20H31N5O2/c1-12-13(2)21-20(24-6-4-5-7-24)23-19(12)25-10-15-8-17(22-14(3)26)18(27)9-16(15)11-25/h15-18,27H,4-11H2,1-3H3,(H,22,26)/t15-,16+,17-,18-/m1/s1
InChIKeyAMVIZGLRHKFSRK-XMTFNYHQSA-N
MW373.50 g/mol
LogP1.41
Rot. Bonds3

About N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172668315) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172668315
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(c3nc(N4CCCC4)nc(C)c3C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C20H31N5O2/c1-12-13(2)21-20(24-6-4-5-7-24)23-19(12)25-10-15-8-17(22-14(3)26)18(27)9-16(15)11-25/h15-18,27H,4-11H2,1-3H3,(H,22,26)/t15-,16+,17-,18-/m1/s1
InChIKeyAMVIZGLRHKFSRK-XMTFNYHQSA-N
XLogP1.41
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-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)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172668315) is N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(c3nc(N4CCCC4)nc(C)c3C)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is AMVIZGLRHKFSRK-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-12-13(2)21-20(24-6-4-5-7-24)23-19(12)25-10-15-8-17(22-14(3)26)18(27)9-16(15)11-25/h15-18,27H,4-11H2,1-3H3,(H,22,26)/t15-,16+,17-,18-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 373.50 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172668315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).