[5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol

C19H20N6O4S — CID 172515795

IUPAC[5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol
SMILESO=S(=O)(C1CC1)N1CCC(n2c(-c3ccc(CO)o3)nc3cnc4[nH]ncc4c32)C1
InChIInChI=1S/C19H20N6O4S/c26-10-12-1-4-16(29-12)19-22-15-8-20-18-14(7-21-23-18)17(15)25(19)11-5-6-24(9-11)30(27,28)13-2-3-13/h1,4,7-8,11,13,26H,2-3,5-6,9-10H2,(H,20,21,23)
InChIKeyUTUZEICMJOOFFE-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.80
Rot. Bonds5

About [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol

[5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol (PubChem CID 172515795) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol
PubChem CID172515795
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name[5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol
SMILESO=S(=O)(C1CC1)N1CCC(n2c(-c3ccc(CO)o3)nc3cnc4[nH]ncc4c32)C1
InChIInChI=1S/C19H20N6O4S/c26-10-12-1-4-16(29-12)19-22-15-8-20-18-14(7-21-23-18)17(15)25(19)11-5-6-24(9-11)30(27,28)13-2-3-13/h1,4,7-8,11,13,26H,2-3,5-6,9-10H2,(H,20,21,23)
InChIKeyUTUZEICMJOOFFE-UHFFFAOYSA-N
XLogP1.80
TPSA130.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol?
The IUPAC name of [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol (CID 172515795) is [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol.
What is the SMILES notation for [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol?
The canonical SMILES for [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol is O=S(=O)(C1CC1)N1CCC(n2c(-c3ccc(CO)o3)nc3cnc4[nH]ncc4c32)C1.
What is the InChIKey of [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol?
The InChIKey is UTUZEICMJOOFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c26-10-12-1-4-16(29-12)19-22-15-8-20-18-14(7-21-23-18)17(15)25(19)11-5-6-24(9-11)30(27,28)13-2-3-13/h1,4,7-8,11,13,26H,2-3,5-6,9-10H2,(H,20,21,23).
What are the key properties of [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol?
[5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol has a molecular weight of 428.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol is sourced from PubChem (CID 172515795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).