tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate

C28H36N4O4 — CID 176681155

IUPACtert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate
SMILESCN1CCCC/N=C/c2c(N)cccc2-c2cccc(c2)OC2CC(C1=O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H36N4O4/c1-28(2,3)36-27(34)32-18-21-16-25(32)26(33)31(4)14-6-5-13-30-17-23-22(11-8-12-24(23)29)19-9-7-10-20(15-19)35-21/h7-12,15,17,21,25H,5-6,13-14,16,18,29H2,1-4H3/b30-17+
InChIKeyJFWCSPQVJSQFQJ-OCSSWDANSA-N
MW492.62 g/mol
LogP4.36
Rot. Bonds

About tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate

tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate (PubChem CID 176681155) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate
PubChem CID176681155
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Nametert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate
SMILESCN1CCCC/N=C/c2c(N)cccc2-c2cccc(c2)OC2CC(C1=O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H36N4O4/c1-28(2,3)36-27(34)32-18-21-16-25(32)26(33)31(4)14-6-5-13-30-17-23-22(11-8-12-24(23)29)19-9-7-10-20(15-19)35-21/h7-12,15,17,21,25H,5-6,13-14,16,18,29H2,1-4H3/b30-17+
InChIKeyJFWCSPQVJSQFQJ-OCSSWDANSA-N
XLogP4.36
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate with MolForge

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Related Compounds

ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate
CID 176681029
tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate
CID 170611413
10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
CID 176670372
tert-butyl (9R)-23-amino-21-oxo-7,13-dioxa-10,17,20,24,26-pentazapentacyclo[20.3.1.12,6.19,12.014,19]octacosa-1(25),2(28),3,5,14(19),15,17,22(26),23-nonaene-10-carboxylate
CID 164781940
tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
CID 166099913
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
tert-butyl 11-[(23-amino-13-methyl-21-oxo-8-oxa-13,17,20,24,26-pentazatetracyclo[20.3.1.02,7.014,19]hexacosa-1(25),2,4,6,14(19),15,17,22(26),23-nonaen-12-yl)amino]-13-oxo-2,21-dioxa-10,14,17,24,27-pentazapentacyclo[20.2.2.13,7.18,12.015,20]octacosa-3,5,7(28),8,10,12(27),15(20),16,18-nonaene-24-carboxylate
CID 167089692
tert-butyl 2-[4-(3-methoxycarbonylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67356745
tert-butyl 18-(2,6-dimethylphenyl)-7,14,14-trioxo-2-oxa-14λ6-thia-5,8,15,17,20-pentazatetracyclo[14.3.1.13,6.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-5-carboxylate
CID 170541289
tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
CID 166099936
tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate
CID 118426415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate?
The IUPAC name of tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate (CID 176681155) is tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate?
The canonical SMILES for tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate is CN1CCCC/N=C/c2c(N)cccc2-c2cccc(c2)OC2CC(C1=O)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate?
The InChIKey is JFWCSPQVJSQFQJ-OCSSWDANSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-28(2,3)36-27(34)32-18-21-16-25(32)26(33)31(4)14-6-5-13-30-17-23-22(11-8-12-24(23)29)19-9-7-10-20(15-19)35-21/h7-12,15,17,21,25H,5-6,13-14,16,18,29H2,1-4H3/b30-17+.
What are the key properties of tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate?
tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 4.36, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-14-methyl-15-oxo-20-oxa-9,14,17-triazatetracyclo[19.3.1.116,19.02,7]hexacosa-1(25),2(7),3,5,8,21,23-heptaene-17-carboxylate is sourced from PubChem (CID 176681155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).