2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol

C22H31N3O4S — CID 137387036

IUPAC2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol
SMILESC/C=C\C1=C(CC)c2cncn2C1C1CC2(CCN(S(=O)(=O)C3COC3)CC2)C1O
InChIInChI=1S/C22H31N3O4S/c1-3-5-17-16(4-2)19-11-23-14-25(19)20(17)18-10-22(21(18)26)6-8-24(9-7-22)30(27,28)15-12-29-13-15/h3,5,11,14-15,18,20-21,26H,4,6-10,12-13H2,1-2H3/b5-3-
InChIKeyISCNXRZUGWSHNO-HYXAFXHYSA-N
MW433.57 g/mol
LogP2.37
Rot. Bonds5

About 2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol

2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol (PubChem CID 137387036) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol.

Molecular Properties

Compound Name2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol
PubChem CID137387036
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol
SMILESC/C=C\C1=C(CC)c2cncn2C1C1CC2(CCN(S(=O)(=O)C3COC3)CC2)C1O
InChIInChI=1S/C22H31N3O4S/c1-3-5-17-16(4-2)19-11-23-14-25(19)20(17)18-10-22(21(18)26)6-8-24(9-7-22)30(27,28)15-12-29-13-15/h3,5,11,14-15,18,20-21,26H,4,6-10,12-13H2,1-2H3/b5-3-
InChIKeyISCNXRZUGWSHNO-HYXAFXHYSA-N
XLogP2.37
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol?
The IUPAC name of 2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol (CID 137387036) is 2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol.
What is the SMILES notation for 2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol?
The canonical SMILES for 2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol is C/C=C\C1=C(CC)c2cncn2C1C1CC2(CCN(S(=O)(=O)C3COC3)CC2)C1O.
What is the InChIKey of 2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol?
The InChIKey is ISCNXRZUGWSHNO-HYXAFXHYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-3-5-17-16(4-2)19-11-23-14-25(19)20(17)18-10-22(21(18)26)6-8-24(9-7-22)30(27,28)15-12-29-13-15/h3,5,11,14-15,18,20-21,26H,4,6-10,12-13H2,1-2H3/b5-3-.
What are the key properties of 2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol?
2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol has a molecular weight of 433.57 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol is sourced from PubChem (CID 137387036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).