1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one

C33H40N6O2 — CID 122550838

About 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122550838) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 122550838
• Molecular Formula: C33H40N6O2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.32
• IUPAC Name: 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1
• InChI: InChI=1S/C33H40N6O2/c1-3-32(40)39-17-12-25(13-18-39)10-14-34-28-20-26-21-29(23-28)36-33-35-15-11-31(37-33)27-8-7-9-30(22-27)41-19-6-4-5-16-38(2)24-26/h3-5,7-9,11,15,20-23,25,34H,1,6,10,12-14,16-19,24H2,2H3,(H,35,36,37)/b5-4-
• InChIKey: KYJHQKGKNRMDIV-PLNGDYQASA-N
• XLogP: 5.88
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 122550838) is 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.

What is the InChIKey of 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is KYJHQKGKNRMDIV-PLNGDYQASA-N. The full InChI is InChI=1S/C33H40N6O2/c1-3-32(40)39-17-12-25(13-18-39)10-14-34-28-20-26-21-29(23-28)36-33-35-15-11-31(37-33)27-8-7-9-30(22-27)41-19-6-4-5-16-38(2)24-26/h3-5,7-9,11,15,20-23,25,34H,1,6,10,12-14,16-19,24H2,2H3,(H,35,36,37)/b5-4-.

What are the key properties of 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 552.72 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[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]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122550838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).