N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine

C22H26N6O2S — CID 58382121

IUPACN,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine
SMILESCN(C)CC1CCN(c2nc(-c3ccc(S(C)(=O)=O)cc3)c3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C22H26N6O2S/c1-26(2)13-15-9-11-27(14-15)22-25-20(16-4-6-17(7-5-16)31(3,29)30)19-12-24-21-18(28(19)22)8-10-23-21/h4-8,10,12,15,23H,9,11,13-14H2,1-3H3
InChIKeyQLTYXHRUFUTEHU-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.67
Rot. Bonds5

About N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine

N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine (PubChem CID 58382121) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine
PubChem CID58382121
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine
SMILESCN(C)CC1CCN(c2nc(-c3ccc(S(C)(=O)=O)cc3)c3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C22H26N6O2S/c1-26(2)13-15-9-11-27(14-15)22-25-20(16-4-6-17(7-5-16)31(3,29)30)19-12-24-21-18(28(19)22)8-10-23-21/h4-8,10,12,15,23H,9,11,13-14H2,1-3H3
InChIKeyQLTYXHRUFUTEHU-UHFFFAOYSA-N
XLogP2.67
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine (CID 58382121) is N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine is CN(C)CC1CCN(c2nc(-c3ccc(S(C)(=O)=O)cc3)c3cnc4[nH]ccc4n23)C1.
What is the InChIKey of N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine?
The InChIKey is QLTYXHRUFUTEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-26(2)13-15-9-11-27(14-15)22-25-20(16-4-6-17(7-5-16)31(3,29)30)19-12-24-21-18(28(19)22)8-10-23-21/h4-8,10,12,15,23H,9,11,13-14H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine?
N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine has a molecular weight of 438.56 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 58382121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).