tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate

C20H22ClN5O2 — CID 121265710

IUPACtert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1Cl
InChIInChI=1S/C20H22ClN5O2/c1-20(2,3)28-19(27)25-14-8-7-11(9-13(14)21)26-15-6-4-5-12(15)16-17(26)18(22)24-10-23-16/h7-10H,4-6H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyWZUULEDRESPYQR-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.49
Rot. Bonds2

About tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate

tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate (PubChem CID 121265710) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate
PubChem CID121265710
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Nametert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1Cl
InChIInChI=1S/C20H22ClN5O2/c1-20(2,3)28-19(27)25-14-8-7-11(9-13(14)21)26-15-6-4-5-12(15)16-17(26)18(22)24-10-23-16/h7-10H,4-6H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyWZUULEDRESPYQR-UHFFFAOYSA-N
XLogP4.49
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate with MolForge

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Related Compounds

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 121265737
7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane
CID 161036604
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide
CID 121265694
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-(2,1,3-benzoxadiazol-5-yl)acetamide
CID 121265493
tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate
CID 169330074
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 121265781
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]acetamide
CID 121265795
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 121265817
(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide
CID 145054625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate (CID 121265710) is tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1Cl.
What is the InChIKey of tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate?
The InChIKey is WZUULEDRESPYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-20(2,3)28-19(27)25-14-8-7-11(9-13(14)21)26-15-6-4-5-12(15)16-17(26)18(22)24-10-23-16/h7-10H,4-6H2,1-3H3,(H,25,27)(H2,22,23,24).
What are the key properties of tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate?
tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate has a molecular weight of 399.88 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-chlorophenyl]carbamate is sourced from PubChem (CID 121265710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).