N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide

C27H31N7O3S — CID 67999267

IUPACN-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NC(=O)N6CCCC6)(CC4)CC5)n23)cc1
InChIInChI=1S/C27H31N7O3S/c1-19-4-6-20(7-5-19)38(36,37)33-17-8-21-23(33)28-18-22-30-31-24(34(21)22)26-9-12-27(13-10-26,14-11-26)29-25(35)32-15-2-3-16-32/h4-8,17-18H,2-3,9-16H2,1H3,(H,29,35)
InChIKeyGWHBSSZKCBOLLV-UHFFFAOYSA-N
MW533.66 g/mol
LogP3.77
Rot. Bonds4

About N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide

N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide (PubChem CID 67999267) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide
PubChem CID67999267
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC NameN-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NC(=O)N6CCCC6)(CC4)CC5)n23)cc1
InChIInChI=1S/C27H31N7O3S/c1-19-4-6-20(7-5-19)38(36,37)33-17-8-21-23(33)28-18-22-30-31-24(34(21)22)26-9-12-27(13-10-26,14-11-26)29-25(35)32-15-2-3-16-32/h4-8,17-18H,2-3,9-16H2,1H3,(H,29,35)
InChIKeyGWHBSSZKCBOLLV-UHFFFAOYSA-N
XLogP3.77
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide (CID 67999267) is N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NC(=O)N6CCCC6)(CC4)CC5)n23)cc1.
What is the InChIKey of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide?
The InChIKey is GWHBSSZKCBOLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-19-4-6-20(7-5-19)38(36,37)33-17-8-21-23(33)28-18-22-30-31-24(34(21)22)26-9-12-27(13-10-26,14-11-26)29-25(35)32-15-2-3-16-32/h4-8,17-18H,2-3,9-16H2,1H3,(H,29,35).
What are the key properties of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide?
N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide has a molecular weight of 533.66 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 67999267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).