[(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone

C17H23N3O2 — CID 97484578

IUPAC[(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1C[C@H]2CCC[C@@]2(COCC2CC2)C1
InChIInChI=1S/C17H23N3O2/c21-16(15-18-7-2-8-19-15)20-9-14-3-1-6-17(14,11-20)12-22-10-13-4-5-13/h2,7-8,13-14H,1,3-6,9-12H2/t14-,17+/m1/s1
InChIKeyLFWZOFFQWVTXNO-PBHICJAKSA-N
MW301.39 g/mol
LogP2.15
Rot. Bonds5

About [(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone

[(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone (PubChem CID 97484578) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone
PubChem CID97484578
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1C[C@H]2CCC[C@@]2(COCC2CC2)C1
InChIInChI=1S/C17H23N3O2/c21-16(15-18-7-2-8-19-15)20-9-14-3-1-6-17(14,11-20)12-22-10-13-4-5-13/h2,7-8,13-14H,1,3-6,9-12H2/t14-,17+/m1/s1
InChIKeyLFWZOFFQWVTXNO-PBHICJAKSA-N
XLogP2.15
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone (CID 97484578) is [(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1C[C@H]2CCC[C@@]2(COCC2CC2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone?
The InChIKey is LFWZOFFQWVTXNO-PBHICJAKSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-16(15-18-7-2-8-19-15)20-9-14-3-1-6-17(14,11-20)12-22-10-13-4-5-13/h2,7-8,13-14H,1,3-6,9-12H2/t14-,17+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone?
[(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone has a molecular weight of 301.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97484578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).