1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one

About 1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one

1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one (PubChem CID 122550875) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name	1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one
PubChem CID	122550875
Molecular Formula	C33H38N6O3
Molecular Weight	566.71 g/mol
Exact Mass	566.30
IUPAC Name	1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one
SMILES	CC#CC(=O)N1CCN(CCCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)CC1
InChI	InChI=1S/C33H38N6O3/c1-2-8-32(40)39-17-15-38(16-18-39)14-7-12-34-28-21-26-22-29(24-28)36-33-35-13-11-31(37-33)27-9-6-10-30(23-27)42-20-5-3-4-19-41-25-26/h3-4,6,9-11,13,21-24,34H,5,7,12,14-20,25H2,1H3,(H,35,36,37)/b4-3+
InChIKey	JIFLDNKOGYRONX-ONEGZZNKSA-N
XLogP	4.71
TPSA	91.85 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one (CID 122550875) is 1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCN(CCCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)CC1.

What is the InChIKey of 1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one?

The InChIKey is JIFLDNKOGYRONX-ONEGZZNKSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-2-8-32(40)39-17-15-38(16-18-39)14-7-12-34-28-21-26-22-29(24-28)36-33-35-13-11-31(37-33)27-9-6-10-30(23-27)42-20-5-3-4-19-41-25-26/h3-4,6,9-11,13,21-24,34H,5,7,12,14-20,25H2,1H3,(H,35,36,37)/b4-3+.

What are the key properties of 1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one?

1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one has a molecular weight of 566.71 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]propyl]piperazin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 122550875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).