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

C20H26N4O5 — CID 118265013

IUPACtert-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
SMILESCOC(=O)/C=C/c1cnc2c(c1)CN1CCN(C(=O)OC(C)(C)C)CC1C(=O)N2
InChIInChI=1S/C20H26N4O5/c1-20(2,3)29-19(27)24-8-7-23-11-14-9-13(5-6-16(25)28-4)10-21-17(14)22-18(26)15(23)12-24/h5-6,9-10,15H,7-8,11-12H2,1-4H3,(H,21,22,26)/b6-5+
InChIKeyGWXFYIKELSXXIC-AATRIKPKSA-N
MW402.45 g/mol
LogP1.64
Rot. Bonds2

About 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

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 (PubChem CID 118265013) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118265013
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nametert-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
SMILESCOC(=O)/C=C/c1cnc2c(c1)CN1CCN(C(=O)OC(C)(C)C)CC1C(=O)N2
InChIInChI=1S/C20H26N4O5/c1-20(2,3)29-19(27)24-8-7-23-11-14-9-13(5-6-16(25)28-4)10-21-17(14)22-18(26)15(23)12-24/h5-6,9-10,15H,7-8,11-12H2,1-4H3,(H,21,22,26)/b6-5+
InChIKeyGWXFYIKELSXXIC-AATRIKPKSA-N
XLogP1.64
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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 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
3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide
CID 123300766
tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 74064057
S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate
CID 129173039
5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-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 158741899
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CID 59277584
(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
CID 66966425
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C/c1cnc2c(c1)CN1CCN(C(=O)OC(C)(C)C)CC1C(=O)N2.
What is the InChIKey of 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?
The InChIKey is GWXFYIKELSXXIC-AATRIKPKSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-20(2,3)29-19(27)24-8-7-23-11-14-9-13(5-6-16(25)28-4)10-21-17(14)22-18(26)15(23)12-24/h5-6,9-10,15H,7-8,11-12H2,1-4H3,(H,21,22,26)/b6-5+.
What are the key properties of 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?
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 has a molecular weight of 402.45 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118265013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).