dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate

C26H32N4O10 — CID 91242690

IUPACdimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate
SMILESCCOC(=O)CNC(=O)C1N=NC(C(=O)NCC(=O)OCC)C2=C1C1C3C=CC(C(C(=O)OC)C3C(=O)OC)C21
InChIInChI=1S/C26H32N4O10/c1-5-39-13(31)9-27-23(33)21-19-15-11-7-8-12(18(26(36)38-4)17(11)25(35)37-3)16(15)20(19)22(30-29-21)24(34)28-10-14(32)40-6-2/h7-8,11-12,15-18,21-22H,5-6,9-10H2,1-4H3,(H,27,33)(H,28,34)
InChIKeyRIEYFHGIDZBSFM-UHFFFAOYSA-N
MW560.56 g/mol
LogP-0.52
Rot. Bonds10

About dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate

dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate (PubChem CID 91242690) has the molecular formula C26H32N4O10 and a molecular weight of 560.56 g/mol. Its IUPAC name is dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate
PubChem CID91242690
Molecular FormulaC26H32N4O10
Molecular Weight560.56 g/mol
Exact Mass560.21
IUPAC Namedimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate
SMILESCCOC(=O)CNC(=O)C1N=NC(C(=O)NCC(=O)OCC)C2=C1C1C3C=CC(C(C(=O)OC)C3C(=O)OC)C21
InChIInChI=1S/C26H32N4O10/c1-5-39-13(31)9-27-23(33)21-19-15-11-7-8-12(18(26(36)38-4)17(11)25(35)37-3)16(15)20(19)22(30-29-21)24(34)28-10-14(32)40-6-2/h7-8,11-12,15-18,21-22H,5-6,9-10H2,1-4H3,(H,27,33)(H,28,34)
InChIKeyRIEYFHGIDZBSFM-UHFFFAOYSA-N
XLogP-0.52
TPSA188.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
CID 98555112
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl 2-(cyclopropanecarbonylamino)acetate
CID 5228151
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
ethyl 2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]acetate
CID 2246384
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 2-[[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carbonyl]amino]acetate
CID 133394837
ethyl 2-(1,3-thiazolidine-2-carbonylamino)acetate
CID 70296848
(2-ethoxy-2-oxoethyl)carbamothioic S-acid
CID 123218548
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate?
The IUPAC name of dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate (CID 91242690) is dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate.
What is the SMILES notation for dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate?
The canonical SMILES for dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate is CCOC(=O)CNC(=O)C1N=NC(C(=O)NCC(=O)OCC)C2=C1C1C3C=CC(C(C(=O)OC)C3C(=O)OC)C21.
What is the InChIKey of dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate?
The InChIKey is RIEYFHGIDZBSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O10/c1-5-39-13(31)9-27-23(33)21-19-15-11-7-8-12(18(26(36)38-4)17(11)25(35)37-3)16(15)20(19)22(30-29-21)24(34)28-10-14(32)40-6-2/h7-8,11-12,15-18,21-22H,5-6,9-10H2,1-4H3,(H,27,33)(H,28,34).
What are the key properties of dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate?
dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate has a molecular weight of 560.56 g/mol, XLogP of -0.52, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate is sourced from PubChem (CID 91242690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).