6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C21H21N3O7 — CID 118199020

IUPAC6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(O)CNN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOCCO)C3=O
InChIInChI=1S/C21H21N3O7/c1-11(26)10-22-24-20(29)14-4-2-12-16-13(3-5-15(17(14)16)21(24)30)19(28)23(18(12)27)6-8-31-9-7-25/h2-5,11,22,25-26H,6-10H2,1H3
InChIKeyFGLIYVMSRGTLSN-UHFFFAOYSA-N
MW427.41 g/mol
LogP-0.07
Rot. Bonds8

About 6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 118199020) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is 6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID118199020
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(O)CNN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOCCO)C3=O
InChIInChI=1S/C21H21N3O7/c1-11(26)10-22-24-20(29)14-4-2-12-16-13(3-5-15(17(14)16)21(24)30)19(28)23(18(12)27)6-8-31-9-7-25/h2-5,11,22,25-26H,6-10H2,1H3
InChIKeyFGLIYVMSRGTLSN-UHFFFAOYSA-N
XLogP-0.07
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 118199020) is 6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CC(O)CNN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCOCCO)C3=O.
What is the InChIKey of 6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is FGLIYVMSRGTLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-11(26)10-22-24-20(29)14-4-2-12-16-13(3-5-15(17(14)16)21(24)30)19(28)23(18(12)27)6-8-31-9-7-25/h2-5,11,22,25-26H,6-10H2,1H3.
What are the key properties of 6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 427.41 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-hydroxyethoxy)ethyl]-13-(2-hydroxypropylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 118199020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).