(E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide

C30H32N6O4 — CID 176723304

IUPAC(E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide
SMILESO=C(/C=C/C(=O)N1CCNCC1)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COC/C=C/COC2
InChIInChI=1S/C30H32N6O4/c37-28(6-7-29(38)36-12-10-31-11-13-36)33-25-17-23-18-26(19-25)34-30-32-9-8-27(35-30)24-5-3-4-22(16-24)20-39-14-1-2-15-40-21-23/h1-9,16-19,31H,10-15,20-21H2,(H,33,37)(H,32,34,35)/b2-1+,7-6+
InChIKeyHWHCECPZYAMZKU-NRLOHAHISA-N
MW540.62 g/mol
LogP3.42
Rot. Bonds3

About (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide

(E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide (PubChem CID 176723304) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide
PubChem CID176723304
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Name(E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide
SMILESO=C(/C=C/C(=O)N1CCNCC1)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COC/C=C/COC2
InChIInChI=1S/C30H32N6O4/c37-28(6-7-29(38)36-12-10-31-11-13-36)33-25-17-23-18-26(19-25)34-30-32-9-8-27(35-30)24-5-3-4-22(16-24)20-39-14-1-2-15-40-21-23/h1-9,16-19,31H,10-15,20-21H2,(H,33,37)(H,32,34,35)/b2-1+,7-6+
InChIKeyHWHCECPZYAMZKU-NRLOHAHISA-N
XLogP3.42
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide (CID 176723304) is (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide is O=C(/C=C/C(=O)N1CCNCC1)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COC/C=C/COC2.
What is the InChIKey of (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide?
The InChIKey is HWHCECPZYAMZKU-NRLOHAHISA-N. The full InChI is InChI=1S/C30H32N6O4/c37-28(6-7-29(38)36-12-10-31-11-13-36)33-25-17-23-18-26(19-25)34-30-32-9-8-27(35-30)24-5-3-4-22(16-24)20-39-14-1-2-15-40-21-23/h1-9,16-19,31H,10-15,20-21H2,(H,33,37)(H,32,34,35)/b2-1+,7-6+.
What are the key properties of (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide?
(E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide has a molecular weight of 540.62 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-10-yl]-4-oxo-4-piperazin-1-ylbut-2-enamide is sourced from PubChem (CID 176723304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).