3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one

C28H28N2O3 — CID 10275000

IUPAC3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one
SMILESCCCOCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIInChI=1S/C28H28N2O3/c1-2-12-33-16-17-8-9-23-20(13-17)25-22-15-29-28(32)26(22)24-19-7-4-3-6-18(19)14-21(24)27(25)30(23)10-5-11-31/h3-4,6-9,13,31H,2,5,10-12,14-16H2,1H3,(H,29,32)
InChIKeyTUBADQUIXAKXCU-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.92
Rot. Bonds7

About 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one

3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one (PubChem CID 10275000) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one
PubChem CID10275000
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one
SMILESCCCOCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIInChI=1S/C28H28N2O3/c1-2-12-33-16-17-8-9-23-20(13-17)25-22-15-29-28(32)26(22)24-19-7-4-3-6-18(19)14-21(24)27(25)30(23)10-5-11-31/h3-4,6-9,13,31H,2,5,10-12,14-16H2,1H3,(H,29,32)
InChIKeyTUBADQUIXAKXCU-UHFFFAOYSA-N
XLogP4.92
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one?
The IUPAC name of 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one (CID 10275000) is 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one?
The canonical SMILES for 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one is CCCOCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3.
What is the InChIKey of 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one?
The InChIKey is TUBADQUIXAKXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-2-12-33-16-17-8-9-23-20(13-17)25-22-15-29-28(32)26(22)24-19-7-4-3-6-18(19)14-21(24)27(25)30(23)10-5-11-31/h3-4,6-9,13,31H,2,5,10-12,14-16H2,1H3,(H,29,32).
What are the key properties of 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one?
3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one has a molecular weight of 440.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-7-(propoxymethyl)-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-14-one is sourced from PubChem (CID 10275000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).