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

C25H33N3O4S — CID 88596923

IUPACtert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
SMILESC#CCOC[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21
InChIInChI=1S/C25H33N3O4S/c1-6-13-30-14-16-7-12-19-20(16)21-22(26-15-27-23(21)33-19)31-18-10-8-17(9-11-18)28(5)24(29)32-25(2,3)4/h1,15-18H,7-14H2,2-5H3/t16-,17?,18?/m1/s1
InChIKeyUTDOCOQQPRTFPO-WWDZGPRUSA-N
MW471.62 g/mol
LogP4.93
Rot. Bonds6

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

tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate (PubChem CID 88596923) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
PubChem CID88596923
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Nametert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
SMILESC#CCOC[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21
InChIInChI=1S/C25H33N3O4S/c1-6-13-30-14-16-7-12-19-20(16)21-22(26-15-27-23(21)33-19)31-18-10-8-17(9-11-18)28(5)24(29)32-25(2,3)4/h1,15-18H,7-14H2,2-5H3/t16-,17?,18?/m1/s1
InChIKeyUTDOCOQQPRTFPO-WWDZGPRUSA-N
XLogP4.93
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate with MolForge

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Related Compounds

2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
CID 77412624
tert-butyl N-[4-[[3-(2-cyanoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
CID 77412631
tert-butyl N-[4-[[3-(3-amino-2-methoxy-3-oxopropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
CID 77412670
2-aminoacetamide;N-(2-amino-2-oxoethyl)-2-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate;2-[(3R)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;hydrochloride
CID 160793653
(2R)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2-hydroxypropanamide
CID 71667678
tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methanol
CID 159409797
tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol
CID 158779692
[12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 123211634
tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate
CID 123440792
1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane
CID 160765670
2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane
CID 144752432
(2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
CID 86344886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate (CID 88596923) is tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate is C#CCOC[C@H]1CCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.
What is the InChIKey of tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate?
The InChIKey is UTDOCOQQPRTFPO-WWDZGPRUSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-6-13-30-14-16-7-12-19-20(16)21-22(26-15-27-23(21)33-19)31-18-10-8-17(9-11-18)28(5)24(29)32-25(2,3)4/h1,15-18H,7-14H2,2-5H3/t16-,17?,18?/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate?
tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate has a molecular weight of 471.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate is sourced from PubChem (CID 88596923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).