tert-butyl 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

C22H30N4O3S — CID 86695090

IUPACtert-butyl 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
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC=O)CC4)CC1
InChIInChI=1S/C22H30N4O3S/c1-22(2,3)29-21(28)26-15-7-5-14(6-8-15)25-19-18-17-13(10-11-27)4-9-16(17)30-20(18)24-12-23-19/h11-15H,4-10H2,1-3H3,(H,26,28)(H,23,24,25)/t13-,14?,15?/m1/s1
InChIKeyVOAOJWOQWVOENK-WLYUNCDWSA-N
MW430.57 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl 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-[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 86695090) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is tert-butyl 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-[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 CID86695090
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Nametert-butyl 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
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC=O)CC4)CC1
InChIInChI=1S/C22H30N4O3S/c1-22(2,3)29-21(28)26-15-7-5-14(6-8-15)25-19-18-17-13(10-11-27)4-9-16(17)30-20(18)24-12-23-19/h11-15H,4-10H2,1-3H3,(H,26,28)(H,23,24,25)/t13-,14?,15?/m1/s1
InChIKeyVOAOJWOQWVOENK-WLYUNCDWSA-N
XLogP4.56
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 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

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Launch Full Analysis

Related Compounds

2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde
CID 123407817
tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
CID 140616019
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
tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
CID 157409077
2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethane-1,1-diol
CID 123726625
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 86695264
lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride
CID 157409076
1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one
CID 158138148
4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
CID 123680795
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-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-[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 86695090) is tert-butyl 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-[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-[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 CC(C)(C)OC(=O)NC1CCC(Nc2ncnc3sc4c(c23)[C@@H](CC=O)CC4)CC1.
What is the InChIKey of tert-butyl 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 VOAOJWOQWVOENK-WLYUNCDWSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-22(2,3)29-21(28)26-15-7-5-14(6-8-15)25-19-18-17-13(10-11-27)4-9-16(17)30-20(18)24-12-23-19/h11-15H,4-10H2,1-3H3,(H,26,28)(H,23,24,25)/t13-,14?,15?/m1/s1.
What are the key properties of tert-butyl 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-[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 430.57 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 86695090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).