7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one

C27H26N2O3 — CID 9888708

IUPAC7-(ethoxymethyl)-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(15),17,19,21-nonaen-14-one
SMILESCCOCC1=CC2=C(C=C1)N(C3=C2C4=C(C5=C3CC6=CC=CC=C65)C(=O)NC4)CCCO
InChIInChI=1S/C27H26N2O3/c1-2-32-15-16-8-9-22-19(12-16)24-21-14-28-27(31)25(21)23-18-7-4-3-6-17(18)13-20(23)26(24)29(22)10-5-11-30/h3-4,6-9,12,30H,2,5,10-11,13-15H2,1H3,(H,28,31)
InChIKeyGCQLZLWVEQWWHJ-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.40
Rot. Bonds6

About 7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one

7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one (PubChem CID 9888708) has the molecular formula C27H26N2O3 and a molecular weight of 426.50 g/mol. Its IUPAC name is 7-(ethoxymethyl)-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(15),17,19,21-nonaen-14-one.

Molecular Properties

Compound Name7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one
PubChem CID9888708
Molecular FormulaC27H26N2O3
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name7-(ethoxymethyl)-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(15),17,19,21-nonaen-14-one
SMILESCCOCC1=CC2=C(C=C1)N(C3=C2C4=C(C5=C3CC6=CC=CC=C65)C(=O)NC4)CCCO
InChIInChI=1S/C27H26N2O3/c1-2-32-15-16-8-9-22-19(12-16)24-21-14-28-27(31)25(21)23-18-7-4-3-6-17(18)13-20(23)26(24)29(22)10-5-11-30/h3-4,6-9,12,30H,2,5,10-11,13-15H2,1H3,(H,28,31)
InChIKeyGCQLZLWVEQWWHJ-UHFFFAOYSA-N
XLogP3.40
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity700

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one?
The IUPAC name of 7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one (CID 9888708) is 7-(ethoxymethyl)-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(15),17,19,21-nonaen-14-one.
What is the SMILES notation for 7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one?
The canonical SMILES for 7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one is CCOCC1=CC2=C(C=C1)N(C3=C2C4=C(C5=C3CC6=CC=CC=C65)C(=O)NC4)CCCO.
What is the InChIKey of 7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one?
The InChIKey is GCQLZLWVEQWWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-2-32-15-16-8-9-22-19(12-16)24-21-14-28-27(31)25(21)23-18-7-4-3-6-17(18)13-20(23)26(24)29(22)10-5-11-30/h3-4,6-9,12,30H,2,5,10-11,13-15H2,1H3,(H,28,31).
What are the key properties of 7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one?
7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one has a molecular weight of 426.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(Ethoxymethyl)-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(15),17,19,21-nonaen-14-one is sourced from PubChem (CID 9888708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).