2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide

C17H26N4O3 — CID 97477177

IUPAC2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
SMILESCOc1cc(N2C[C@H]3CCC[C@@]3(COCC(=O)N(C)C)C2)ncn1
InChIInChI=1S/C17H26N4O3/c1-20(2)16(22)9-24-11-17-6-4-5-13(17)8-21(10-17)14-7-15(23-3)19-12-18-14/h7,12-13H,4-6,8-11H2,1-3H3/t13-,17+/m1/s1
InChIKeyXUIJQJFVZNUWNL-DYVFJYSZSA-N
MW334.42 g/mol
LogP1.20
Rot. Bonds6

About 2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide

2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide (PubChem CID 97477177) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
PubChem CID97477177
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
SMILESCOc1cc(N2C[C@H]3CCC[C@@]3(COCC(=O)N(C)C)C2)ncn1
InChIInChI=1S/C17H26N4O3/c1-20(2)16(22)9-24-11-17-6-4-5-13(17)8-21(10-17)14-7-15(23-3)19-12-18-14/h7,12-13H,4-6,8-11H2,1-3H3/t13-,17+/m1/s1
InChIKeyXUIJQJFVZNUWNL-DYVFJYSZSA-N
XLogP1.20
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide (CID 97477177) is 2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide is COc1cc(N2C[C@H]3CCC[C@@]3(COCC(=O)N(C)C)C2)ncn1.
What is the InChIKey of 2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide?
The InChIKey is XUIJQJFVZNUWNL-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-20(2)16(22)9-24-11-17-6-4-5-13(17)8-21(10-17)14-7-15(23-3)19-12-18-14/h7,12-13H,4-6,8-11H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of 2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide?
2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide has a molecular weight of 334.42 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aS)-2-(6-methoxypyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97477177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).