1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one

C31H32N6O3S — CID 67345572

IUPAC1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H32N6O3S/c38-27-12-7-16-36(27)29(23-13-17-35(18-14-23)21-22-8-3-1-4-9-22)30-33-26-20-32-31-25(28(26)34-30)15-19-37(31)41(39,40)24-10-5-2-6-11-24/h1-6,8-11,15,19-20,23,29H,7,12-14,16-18,21H2,(H,33,34)
InChIKeyXHDFYSGTXNCNIM-UHFFFAOYSA-N
MW568.70 g/mol
LogP4.73
Rot. Bonds7

About 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one

1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one (PubChem CID 67345572) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one
PubChem CID67345572
Molecular FormulaC31H32N6O3S
Molecular Weight568.70 g/mol
Exact Mass568.23
IUPAC Name1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H32N6O3S/c38-27-12-7-16-36(27)29(23-13-17-35(18-14-23)21-22-8-3-1-4-9-22)30-33-26-20-32-31-25(28(26)34-30)15-19-37(31)41(39,40)24-10-5-2-6-11-24/h1-6,8-11,15,19-20,23,29H,7,12-14,16-18,21H2,(H,33,34)
InChIKeyXHDFYSGTXNCNIM-UHFFFAOYSA-N
XLogP4.73
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one (CID 67345572) is 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one is O=C1CCCN1C(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one?
The InChIKey is XHDFYSGTXNCNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c38-27-12-7-16-36(27)29(23-13-17-35(18-14-23)21-22-8-3-1-4-9-22)30-33-26-20-32-31-25(28(26)34-30)15-19-37(31)41(39,40)24-10-5-2-6-11-24/h1-6,8-11,15,19-20,23,29H,7,12-14,16-18,21H2,(H,33,34).
What are the key properties of 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one?
1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one has a molecular weight of 568.70 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-(1-benzylpiperidin-4-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 67345572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).