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

C23H31N3O5S — CID 77412624

IUPAC2-[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
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)O)CC4)CC1
InChIInChI=1S/C23H31N3O5S/c1-23(2,3)31-22(29)26(4)14-6-8-15(9-7-14)30-20-19-18-13(11-17(27)28)5-10-16(18)32-21(19)25-12-24-20/h12-15H,5-11H2,1-4H3,(H,27,28)
InChIKeyZNRGDSCXIPXTLB-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.75
Rot. Bonds5

About 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

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 (PubChem CID 77412624) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID77412624
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-[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
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)O)CC4)CC1
InChIInChI=1S/C23H31N3O5S/c1-23(2,3)31-22(29)26(4)14-6-8-15(9-7-14)30-20-19-18-13(11-17(27)28)5-10-16(18)32-21(19)25-12-24-20/h12-15H,5-11H2,1-4H3,(H,27,28)
InChIKeyZNRGDSCXIPXTLB-UHFFFAOYSA-N
XLogP4.75
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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
(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
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
[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
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
tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]-N-methylcarbamate;methanol;2-[(3R)-12-[4-methyl-4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
CID 161313924
N-(2-amino-2-oxoethyl)-2-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;hydrochloride
CID 86695098

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)C(CC(=O)O)CC4)CC1.
What is the InChIKey of 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?
The InChIKey is ZNRGDSCXIPXTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-23(2,3)31-22(29)26(4)14-6-8-15(9-7-14)30-20-19-18-13(11-17(27)28)5-10-16(18)32-21(19)25-12-24-20/h12-15H,5-11H2,1-4H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 461.58 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77412624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).