tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate

C23H32N4O3S — CID 121464582

IUPACtert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC=O)CC4)CC1
InChIInChI=1S/C23H32N4O3S/c1-23(2,3)30-22(29)27(4)16-8-6-15(7-9-16)26-20-19-18-14(11-12-28)5-10-17(18)31-21(19)25-13-24-20/h12-16H,5-11H2,1-4H3,(H,24,25,26)/t14-,15?,16?/m1/s1
InChIKeyFSIVFGPTZXLKPC-QQFBHYJXSA-N
MW444.60 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate

tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate (PubChem CID 121464582) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate
PubChem CID121464582
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Nametert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC=O)CC4)CC1
InChIInChI=1S/C23H32N4O3S/c1-23(2,3)30-22(29)27(4)16-8-6-15(7-9-16)26-20-19-18-14(11-12-28)5-10-17(18)31-21(19)25-13-24-20/h12-16H,5-11H2,1-4H3,(H,24,25,26)/t14-,15?,16?/m1/s1
InChIKeyFSIVFGPTZXLKPC-QQFBHYJXSA-N
XLogP4.90
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate 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 tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate (CID 121464582) is tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate is CN(C(=O)OC(C)(C)C)C1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC=O)CC4)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate?
The InChIKey is FSIVFGPTZXLKPC-QQFBHYJXSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-23(2,3)30-22(29)27(4)16-8-6-15(7-9-16)26-20-19-18-14(11-12-28)5-10-17(18)31-21(19)25-13-24-20/h12-16H,5-11H2,1-4H3,(H,24,25,26)/t14-,15?,16?/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate?
tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate has a molecular weight of 444.60 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 121464582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).