3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate

C30H30N2O4 — CID 143386691

About 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate

3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate (PubChem CID 143386691) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate.

Molecular Properties

• Compound Name: 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate
• PubChem CID: 143386691
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate
• SMILES: CC(=O)OCCCn1c2ccc(COC(C)C)cc2c2c3c(c4c(c21)Cc1ccccc1-4)C(=O)NC3
• InChI: InChI=1S/C30H30N2O4/c1-17(2)36-16-19-9-10-25-22(13-19)27-24-15-31-30(34)28(24)26-21-8-5-4-7-20(21)14-23(26)29(27)32(25)11-6-12-35-18(3)33/h4-5,7-10,13,17H,6,11-12,14-16H2,1-3H3,(H,31,34)
• InChIKey: UQIGPGXZEBRKLE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate?

The IUPAC name of 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate (CID 143386691) is 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate.

What is the SMILES notation for 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate?

The canonical SMILES for 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate is CC(=O)OCCCn1c2ccc(COC(C)C)cc2c2c3c(c4c(c21)Cc1ccccc1-4)C(=O)NC3.

What is the InChIKey of 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate?

The InChIKey is UQIGPGXZEBRKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-17(2)36-16-19-9-10-25-22(13-19)27-24-15-31-30(34)28(24)26-21-8-5-4-7-20(21)14-23(26)29(27)32(25)11-6-12-35-18(3)33/h4-5,7-10,13,17H,6,11-12,14-16H2,1-3H3,(H,31,34).

What are the key properties of 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate?

3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate has a molecular weight of 482.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate is sourced from PubChem (CID 143386691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).