2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide

C23H29N7O2S — CID 59311579

IUPAC2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(c23)SC1
InChIInChI=1S/C23H29N7O2S/c1-6-29(7-2)18(31)9-15-8-16-19-21(26-23(24)27-22(19)33-12-15)30(28-16)11-17-14(4)20(32-5)13(3)10-25-17/h8,10H,6-7,9,11-12H2,1-5H3,(H2,24,26,27)
InChIKeyVXQUGVCFVDGCTB-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.22
Rot. Bonds7

About 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide

2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide (PubChem CID 59311579) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide
PubChem CID59311579
Molecular FormulaC23H29N7O2S
Molecular Weight467.60 g/mol
Exact Mass467.21
IUPAC Name2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(c23)SC1
InChIInChI=1S/C23H29N7O2S/c1-6-29(7-2)18(31)9-15-8-16-19-21(26-23(24)27-22(19)33-12-15)30(28-16)11-17-14(4)20(32-5)13(3)10-25-17/h8,10H,6-7,9,11-12H2,1-5H3,(H2,24,26,27)
InChIKeyVXQUGVCFVDGCTB-UHFFFAOYSA-N
XLogP3.22
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide 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 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide (CID 59311579) is 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(c23)SC1.
What is the InChIKey of 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide?
The InChIKey is VXQUGVCFVDGCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-6-29(7-2)18(31)9-15-8-16-19-21(26-23(24)27-22(19)33-12-15)30(28-16)11-17-14(4)20(32-5)13(3)10-25-17/h8,10H,6-7,9,11-12H2,1-5H3,(H2,24,26,27).
What are the key properties of 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide?
2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide has a molecular weight of 467.60 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N,N-diethylacetamide is sourced from PubChem (CID 59311579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).