[3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone

C27H25N5O5S — CID 163210475

About [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone

[3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 163210475) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone
• PubChem CID: 163210475
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone
• SMILES: O=C(C1CC1)N1CCC(n2c(-c3ccc(CO)o3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)C1
• InChI: InChI=1S/C27H25N5O5S/c33-16-19-8-9-23(37-19)26-29-22-14-28-25-21(11-13-31(25)38(35,36)20-4-2-1-3-5-20)24(22)32(26)18-10-12-30(15-18)27(34)17-6-7-17/h1-5,8-9,11,13-14,17-18,33H,6-7,10,12,15-16H2
• InChIKey: QZTVPTIMRIEXEN-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 123.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone?

The IUPAC name of [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 163210475) is [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone.

What is the SMILES notation for [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone?

The canonical SMILES for [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCC(n2c(-c3ccc(CO)o3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)C1.

What is the InChIKey of [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone?

The InChIKey is QZTVPTIMRIEXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S/c33-16-19-8-9-23(37-19)26-29-22-14-28-25-21(11-13-31(25)38(35,36)20-4-2-1-3-5-20)24(22)32(26)18-10-12-30(15-18)27(34)17-6-7-17/h1-5,8-9,11,13-14,17-18,33H,6-7,10,12,15-16H2.

What are the key properties of [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone?

[3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 531.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 163210475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).