7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol

C30H32N2O3 — CID 91340073

About 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol

7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol (PubChem CID 91340073) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol.

Molecular Properties

• Compound Name: 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol
• PubChem CID: 91340073
• Molecular Formula: C30H32N2O3
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.24
• IUPAC Name: 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol
• SMILES: CCCCOC(C)c1ccc2c(c1)c1c3c[nH]c(O)c3c3c(c1n2CCCO)Cc1ccccc1-3
• InChI: InChI=1S/C30H32N2O3/c1-3-4-14-35-18(2)19-10-11-25-22(15-19)27-24-17-31-30(34)28(24)26-21-9-6-5-8-20(21)16-23(26)29(27)32(25)12-7-13-33/h5-6,8-11,15,17-18,31,33-34H,3-4,7,12-14,16H2,1-2H3
• InChIKey: USVZUOUMPQITTI-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 70.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol?

The IUPAC name of 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol (CID 91340073) is 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol.

What is the SMILES notation for 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol?

The canonical SMILES for 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol is CCCCOC(C)c1ccc2c(c1)c1c3c[nH]c(O)c3c3c(c1n2CCCO)Cc1ccccc1-3.

What is the InChIKey of 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol?

The InChIKey is USVZUOUMPQITTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-3-4-14-35-18(2)19-10-11-25-22(15-19)27-24-17-31-30(34)28(24)26-21-9-6-5-8-20(21)16-23(26)29(27)32(25)12-7-13-33/h5-6,8-11,15,17-18,31,33-34H,3-4,7,12-14,16H2,1-2H3.

What are the key properties of 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol?

7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol has a molecular weight of 468.60 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-butoxyethyl)-3-(3-hydroxypropyl)-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-14-ol is sourced from PubChem (CID 91340073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).