N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide

C29H31N5O2 — CID 176723325

About N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide

N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide (PubChem CID 176723325) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide.

Molecular Properties

• Compound Name: N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide
• PubChem CID: 176723325
• Molecular Formula: C29H31N5O2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.25
• IUPAC Name: N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide
• SMILES: CCCC#CC(=O)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COC/C=C\CN(C)C2
• InChI: InChI=1S/C29H31N5O2/c1-3-4-5-11-28(35)31-25-17-23-18-26(19-25)32-29-30-13-12-27(33-29)24-10-8-9-22(16-24)21-36-15-7-6-14-34(2)20-23/h6-10,12-13,16-19H,3-4,14-15,20-21H2,1-2H3,(H,31,35)(H,30,32,33)/b7-6-
• InChIKey: YNYHYHWYYHXRJI-SREVYHEPSA-N
• XLogP: 5.15
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide?

The IUPAC name of N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide (CID 176723325) is N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide.

What is the SMILES notation for N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide?

The canonical SMILES for N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide is CCCC#CC(=O)Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COC/C=C\CN(C)C2.

What is the InChIKey of N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide?

The InChIKey is YNYHYHWYYHXRJI-SREVYHEPSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-3-4-5-11-28(35)31-25-17-23-18-26(19-25)32-29-30-13-12-27(33-29)24-10-8-9-22(16-24)21-36-15-7-6-14-34(2)20-23/h6-10,12-13,16-19H,3-4,14-15,20-21H2,1-2H3,(H,31,35)(H,30,32,33)/b7-6-.

What are the key properties of N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide?

N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide has a molecular weight of 481.60 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(16E)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[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]hex-2-ynamide is sourced from PubChem (CID 176723325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).