N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide

C25H33N5O5S — CID 11548059

IUPACN-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
SMILESCOc1ccc(CN2CC3CN(CCN(CCOc4ccc(C#N)cc4)S(C)(=O)=O)CC(C2)O3)cn1
InChIInChI=1S/C25H33N5O5S/c1-33-25-8-5-21(14-27-25)15-29-18-23-16-28(17-24(19-29)35-23)9-10-30(36(2,31)32)11-12-34-22-6-3-20(13-26)4-7-22/h3-8,14,23-24H,9-12,15-19H2,1-2H3
InChIKeyBTSHXCIIAHLBRC-UHFFFAOYSA-N
MW515.64 g/mol
LogP1.19
Rot. Bonds11

About N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide

N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (PubChem CID 11548059) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
PubChem CID11548059
Molecular FormulaC25H33N5O5S
Molecular Weight515.64 g/mol
Exact Mass515.22
IUPAC NameN-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
SMILESCOc1ccc(CN2CC3CN(CCN(CCOc4ccc(C#N)cc4)S(C)(=O)=O)CC(C2)O3)cn1
InChIInChI=1S/C25H33N5O5S/c1-33-25-8-5-21(14-27-25)15-29-18-23-16-28(17-24(19-29)35-23)9-10-30(36(2,31)32)11-12-34-22-6-3-20(13-26)4-7-22/h3-8,14,23-24H,9-12,15-19H2,1-2H3
InChIKeyBTSHXCIIAHLBRC-UHFFFAOYSA-N
XLogP1.19
TPSA108.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (CID 11548059) is N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is COc1ccc(CN2CC3CN(CCN(CCOc4ccc(C#N)cc4)S(C)(=O)=O)CC(C2)O3)cn1.
What is the InChIKey of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?
The InChIKey is BTSHXCIIAHLBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-33-25-8-5-21(14-27-25)15-29-18-23-16-28(17-24(19-29)35-23)9-10-30(36(2,31)32)11-12-34-22-6-3-20(13-26)4-7-22/h3-8,14,23-24H,9-12,15-19H2,1-2H3.
What are the key properties of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?
N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide has a molecular weight of 515.64 g/mol, XLogP of 1.19, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(6-methoxy-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 11548059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).