2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid

C27H20N4O5 — CID 11784911

IUPAC2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid
SMILESCn1cc2c(n1)CCc1c-2c2c(c3c4cc(C(=O)c5ccco5)ccc4n(CC(=O)O)c13)CNC2=O
InChIInChI=1S/C27H20N4O5/c1-30-11-17-18(29-30)6-5-14-22(17)24-16(10-28-27(24)35)23-15-9-13(26(34)20-3-2-8-36-20)4-7-19(15)31(25(14)23)12-21(32)33/h2-4,7-9,11H,5-6,10,12H2,1H3,(H,28,35)(H,32,33)
InChIKeyJQKFYQAARWHATP-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.45
Rot. Bonds4

About 2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid

2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid (PubChem CID 11784911) has the molecular formula C27H20N4O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid
PubChem CID11784911
Molecular FormulaC27H20N4O5
Molecular Weight480.48 g/mol
Exact Mass480.14
IUPAC Name2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid
SMILESCn1cc2c(n1)CCc1c-2c2c(c3c4cc(C(=O)c5ccco5)ccc4n(CC(=O)O)c13)CNC2=O
InChIInChI=1S/C27H20N4O5/c1-30-11-17-18(29-30)6-5-14-22(17)24-16(10-28-27(24)35)23-15-9-13(26(34)20-3-2-8-36-20)4-7-19(15)31(25(14)23)12-21(32)33/h2-4,7-9,11H,5-6,10,12H2,1H3,(H,28,35)(H,32,33)
InChIKeyJQKFYQAARWHATP-UHFFFAOYSA-N
XLogP3.45
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid?
The IUPAC name of 2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid (CID 11784911) is 2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid.
What is the SMILES notation for 2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid?
The canonical SMILES for 2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid is Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C(=O)c5ccco5)ccc4n(CC(=O)O)c13)CNC2=O.
What is the InChIKey of 2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid?
The InChIKey is JQKFYQAARWHATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5/c1-30-11-17-18(29-30)6-5-14-22(17)24-16(10-28-27(24)35)23-15-9-13(26(34)20-3-2-8-36-20)4-7-19(15)31(25(14)23)12-21(32)33/h2-4,7-9,11H,5-6,10,12H2,1H3,(H,28,35)(H,32,33).
What are the key properties of 2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid?
2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid has a molecular weight of 480.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(furan-2-carbonyl)-19-methyl-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-3-yl]acetic acid is sourced from PubChem (CID 11784911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).