4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

C43H39N3O4 — CID 54374554

IUPAC4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESCCc1ccc2cc3c4c(cccc4c2c1)C(=O)N(CCCCNCCCN1C(=O)c2cccc4c2c(cc2ccc(CC)cc24)C1=O)C3=O
InChIInChI=1S/C43H39N3O4/c1-3-26-14-16-28-24-36-38-30(34(28)22-26)10-7-12-32(38)40(47)45(42(36)49)20-6-5-18-44-19-9-21-46-41(48)33-13-8-11-31-35-23-27(4-2)15-17-29(35)25-37(39(31)33)43(46)50/h7-8,10-17,22-25,44H,3-6,9,18-21H2,1-2H3
InChIKeyUVONAVXPPXSIGR-UHFFFAOYSA-N
MW661.80 g/mol
LogP8.08
Rot. Bonds11

About 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (PubChem CID 54374554) has the molecular formula C43H39N3O4 and a molecular weight of 661.80 g/mol. Its IUPAC name is 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.

Molecular Properties

Compound Name4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
PubChem CID54374554
Molecular FormulaC43H39N3O4
Molecular Weight661.80 g/mol
Exact Mass661.29
IUPAC Name4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESCCc1ccc2cc3c4c(cccc4c2c1)C(=O)N(CCCCNCCCN1C(=O)c2cccc4c2c(cc2ccc(CC)cc24)C1=O)C3=O
InChIInChI=1S/C43H39N3O4/c1-3-26-14-16-28-24-36-38-30(34(28)22-26)10-7-12-32(38)40(47)45(42(36)49)20-6-5-18-44-19-9-21-46-41(48)33-13-8-11-31-35-23-27(4-2)15-17-29(35)25-37(39(31)33)43(46)50/h7-8,10-17,22-25,44H,3-6,9,18-21H2,1-2H3
InChIKeyUVONAVXPPXSIGR-UHFFFAOYSA-N
XLogP8.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The IUPAC name of 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (CID 54374554) is 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.
What is the SMILES notation for 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The canonical SMILES for 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is CCc1ccc2cc3c4c(cccc4c2c1)C(=O)N(CCCCNCCCN1C(=O)c2cccc4c2c(cc2ccc(CC)cc24)C1=O)C3=O.
What is the InChIKey of 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The InChIKey is UVONAVXPPXSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N3O4/c1-3-26-14-16-28-24-36-38-30(34(28)22-26)10-7-12-32(38)40(47)45(42(36)49)20-6-5-18-44-19-9-21-46-41(48)33-13-8-11-31-35-23-27(4-2)15-17-29(35)25-37(39(31)33)43(46)50/h7-8,10-17,22-25,44H,3-6,9,18-21H2,1-2H3.
What are the key properties of 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione has a molecular weight of 661.80 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-11-[4-[3-(4-ethyl-10,12-dioxo-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)propylamino]butyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is sourced from PubChem (CID 54374554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).