tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane

C22H33N3O3 — CID 144568182

IUPACtert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane
SMILESCC.CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CN1CCCCC1CC(=O)N2
InChIInChI=1S/C20H27N3O3.C2H6/c1-20(2,3)26-18(25)8-7-14-10-15-13-23-9-5-4-6-16(23)11-17(24)22-19(15)21-12-14;1-2/h7-8,10,12,16H,4-6,9,11,13H2,1-3H3,(H,21,22,24);1-2H3/b8-7+;
InChIKeyCSQNTRIMVWRJOX-USRGLUTNSA-N
MW387.52 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane

tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane (PubChem CID 144568182) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane.

Molecular Properties

Compound Nametert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane
PubChem CID144568182
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane
SMILESCC.CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CN1CCCCC1CC(=O)N2
InChIInChI=1S/C20H27N3O3.C2H6/c1-20(2,3)26-18(25)8-7-14-10-15-13-23-9-5-4-6-16(23)11-17(24)22-19(15)21-12-14;1-2/h7-8,10,12,16H,4-6,9,11,13H2,1-3H3,(H,21,22,24);1-2H3/b8-7+;
InChIKeyCSQNTRIMVWRJOX-USRGLUTNSA-N
XLogP4.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane with MolForge

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Related Compounds

tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 74064057
tert-butyl 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate
CID 123418651
tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 118265013
tert-butyl 3-(8-oxo-3,5,9,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),4,6,11,13-pentaen-13-yl)prop-2-enoate
CID 123873958
6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate
CID 160986543
tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
CID 59277584
(E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
CID 159439532
tert-butyl (E)-3-[(3R)-3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enoate
CID 146609936
(2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 146571804
3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
CID 123625625
6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid
CID 59456909

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane?
The IUPAC name of tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane (CID 144568182) is tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane.
What is the SMILES notation for tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane?
The canonical SMILES for tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane is CC.CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CN1CCCCC1CC(=O)N2.
What is the InChIKey of tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane?
The InChIKey is CSQNTRIMVWRJOX-USRGLUTNSA-N. The full InChI is InChI=1S/C20H27N3O3.C2H6/c1-20(2,3)26-18(25)8-7-14-10-15-13-23-9-5-4-6-16(23)11-17(24)22-19(15)21-12-14;1-2/h7-8,10,12,16H,4-6,9,11,13H2,1-3H3,(H,21,22,24);1-2H3/b8-7+;.
What are the key properties of tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane?
tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane has a molecular weight of 387.52 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane is sourced from PubChem (CID 144568182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).