3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate

C31H33N3O4 — CID 90796201

About 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate

3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate (PubChem CID 90796201) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate.

Molecular Properties

• Compound Name: 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate
• PubChem CID: 90796201
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate
• SMILES: CC(C)OCc1ccc2c(c1)c1c3c[nH]c(O)c3c3c(c1n2CCCOC(=O)CCN)Cc1ccccc1-3
• InChI: InChI=1S/C31H33N3O4/c1-18(2)38-17-19-8-9-25-22(14-19)28-24-16-33-31(36)29(24)27-21-7-4-3-6-20(21)15-23(27)30(28)34(25)12-5-13-37-26(35)10-11-32/h3-4,6-9,14,16,18,33,36H,5,10-13,15,17,32H2,1-2H3
• InChIKey: RIEISZITBWAEMW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 102.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate?

The IUPAC name of 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate (CID 90796201) is 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate.

What is the SMILES notation for 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate?

The canonical SMILES for 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate is CC(C)OCc1ccc2c(c1)c1c3c[nH]c(O)c3c3c(c1n2CCCOC(=O)CCN)Cc1ccccc1-3.

What is the InChIKey of 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate?

The InChIKey is RIEISZITBWAEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-18(2)38-17-19-8-9-25-22(14-19)28-24-16-33-31(36)29(24)27-21-7-4-3-6-20(21)15-23(27)30(28)34(25)12-5-13-37-26(35)10-11-32/h3-4,6-9,14,16,18,33,36H,5,10-13,15,17,32H2,1-2H3.

What are the key properties of 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate?

3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate has a molecular weight of 511.62 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-hydroxy-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),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate is sourced from PubChem (CID 90796201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).