7-(ethoxymethyl)-23-(1-hydroxyethyl)-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

C26H24N2O3 — CID 91475986

IUPAC7-(ethoxymethyl)-23-(1-hydroxyethyl)-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
SMILESCCOCc1ccc2[nH]c3c4c(c5c(O)[nH]cc5c3c2c1)-c1ccccc1C4C(C)O
InChIInChI=1S/C26H24N2O3/c1-3-31-12-14-8-9-19-17(10-14)21-18-11-27-26(30)23(18)22-16-7-5-4-6-15(16)20(13(2)29)24(22)25(21)28-19/h4-11,13,20,27-30H,3,12H2,1-2H3
InChIKeyVBDQRDTWWAUATG-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.54
Rot. Bonds4

About 7-(ethoxymethyl)-23-(1-hydroxyethyl)-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-(ethoxymethyl)-23-(1-hydroxyethyl)-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 91475986) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-(ethoxymethyl)-23-(1-hydroxyethyl)-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 Name7-(ethoxymethyl)-23-(1-hydroxyethyl)-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 CID91475986
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name7-(ethoxymethyl)-23-(1-hydroxyethyl)-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
SMILESCCOCc1ccc2[nH]c3c4c(c5c(O)[nH]cc5c3c2c1)-c1ccccc1C4C(C)O
InChIInChI=1S/C26H24N2O3/c1-3-31-12-14-8-9-19-17(10-14)21-18-11-27-26(30)23(18)22-16-7-5-4-6-15(16)20(13(2)29)24(22)25(21)28-19/h4-11,13,20,27-30H,3,12H2,1-2H3
InChIKeyVBDQRDTWWAUATG-UHFFFAOYSA-N
XLogP5.54
TPSA81.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 7-(ethoxymethyl)-23-(1-hydroxyethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(ethoxymethyl)-23-(1-hydroxyethyl)-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-(ethoxymethyl)-23-(1-hydroxyethyl)-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 91475986) is 7-(ethoxymethyl)-23-(1-hydroxyethyl)-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-(ethoxymethyl)-23-(1-hydroxyethyl)-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-(ethoxymethyl)-23-(1-hydroxyethyl)-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 CCOCc1ccc2[nH]c3c4c(c5c(O)[nH]cc5c3c2c1)-c1ccccc1C4C(C)O.
What is the InChIKey of 7-(ethoxymethyl)-23-(1-hydroxyethyl)-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 VBDQRDTWWAUATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-3-31-12-14-8-9-19-17(10-14)21-18-11-27-26(30)23(18)22-16-7-5-4-6-15(16)20(13(2)29)24(22)25(21)28-19/h4-11,13,20,27-30H,3,12H2,1-2H3.
What are the key properties of 7-(ethoxymethyl)-23-(1-hydroxyethyl)-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-(ethoxymethyl)-23-(1-hydroxyethyl)-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 412.49 g/mol, XLogP of 5.54, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-23-(1-hydroxyethyl)-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 91475986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).