3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol

C25H23N5OS — CID 46940148

IUPAC3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol
SMILESCc1cc2ncc3cc(-c4ccsc4)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C25H23N5OS/c1-15-9-21-27-11-18-10-20(17-7-8-32-12-17)22(28-23(18)30(21)29-15)16-3-5-19(6-4-16)25(26)13-24(2,31)14-25/h3-12,31H,13-14,26H2,1-2H3
InChIKeyWWRATEYEDMOGQD-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.68
Rot. Bonds3

About 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol

3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol (PubChem CID 46940148) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol
PubChem CID46940148
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol
SMILESCc1cc2ncc3cc(-c4ccsc4)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C25H23N5OS/c1-15-9-21-27-11-18-10-20(17-7-8-32-12-17)22(28-23(18)30(21)29-15)16-3-5-19(6-4-16)25(26)13-24(2,31)14-25/h3-12,31H,13-14,26H2,1-2H3
InChIKeyWWRATEYEDMOGQD-UHFFFAOYSA-N
XLogP4.68
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol (CID 46940148) is 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol is Cc1cc2ncc3cc(-c4ccsc4)c(-c4ccc(C5(N)CC(C)(O)C5)cc4)nc3n2n1.
What is the InChIKey of 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol?
The InChIKey is WWRATEYEDMOGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-15-9-21-27-11-18-10-20(17-7-8-32-12-17)22(28-23(18)30(21)29-15)16-3-5-19(6-4-16)25(26)13-24(2,31)14-25/h3-12,31H,13-14,26H2,1-2H3.
What are the key properties of 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol?
3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol has a molecular weight of 441.56 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-3-[4-(4-methyl-11-thiophen-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol is sourced from PubChem (CID 46940148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).