tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C31H34N2O8 — CID 88978783

IUPACtert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C1CC(=O)C(C(N)=O)=C(O)C2C(=O)C3=C(O)c4c(O)ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c4CC3CC12
InChIInChI=1S/C31H34N2O8/c1-14-11-21(35)25(29(32)39)28(38)24-18(14)12-16-13-19-17(5-6-20(34)23(19)26(36)22(16)27(24)37)15-7-9-33(10-8-15)30(40)41-31(2,3)4/h5-7,16,18,24,34,36,38H,1,8-13H2,2-4H3,(H2,32,39)
InChIKeyCEGCJVLPQOSOHJ-UHFFFAOYSA-N
MW562.62 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 88978783) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID88978783
Molecular FormulaC31H34N2O8
Molecular Weight562.62 g/mol
Exact Mass562.23
IUPAC Nametert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C1CC(=O)C(C(N)=O)=C(O)C2C(=O)C3=C(O)c4c(O)ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c4CC3CC12
InChIInChI=1S/C31H34N2O8/c1-14-11-21(35)25(29(32)39)28(38)24-18(14)12-16-13-19-17(5-6-20(34)23(19)26(36)22(16)27(24)37)15-7-9-33(10-8-15)30(40)41-31(2,3)4/h5-7,16,18,24,34,36,38H,1,8-13H2,2-4H3,(H2,32,39)
InChIKeyCEGCJVLPQOSOHJ-UHFFFAOYSA-N
XLogP3.89
TPSA167.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

1,10,11-trihydroxy-7-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949856
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749643
1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598
(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118952002
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
CID 158063407
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 88978783) is tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is C=C1CC(=O)C(C(N)=O)=C(O)C2C(=O)C3=C(O)c4c(O)ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c4CC3CC12.
What is the InChIKey of tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CEGCJVLPQOSOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-14-11-21(35)25(29(32)39)28(38)24-18(14)12-16-13-19-17(5-6-20(34)23(19)26(36)22(16)27(24)37)15-7-9-33(10-8-15)30(40)41-31(2,3)4/h5-7,16,18,24,34,36,38H,1,8-13H2,2-4H3,(H2,32,39).
What are the key properties of tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 562.62 g/mol, XLogP of 3.89, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 88978783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).