13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C25H27NO6 — CID 58971034

IUPAC13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCC(CC)COCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)OC3=O
InChIInChI=1S/C25H27NO6/c1-3-5-7-15(4-2)14-31-13-6-12-26-22(27)16-8-10-18-21-19(25(30)32-24(18)29)11-9-17(20(16)21)23(26)28/h8-11,15H,3-7,12-14H2,1-2H3
InChIKeyYAMZVUNILJTORF-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.37
Rot. Bonds10

About 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 58971034) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID58971034
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCC(CC)COCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)OC3=O
InChIInChI=1S/C25H27NO6/c1-3-5-7-15(4-2)14-31-13-6-12-26-22(27)16-8-10-18-21-19(25(30)32-24(18)29)11-9-17(20(16)21)23(26)28/h8-11,15H,3-7,12-14H2,1-2H3
InChIKeyYAMZVUNILJTORF-UHFFFAOYSA-N
XLogP4.37
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

6,13-bis(2-ethylhexyl)-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 16717830
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
[2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate
CID 147307368
6-(2-ethylhexyl)-13-[3-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-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 132938430
13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58709206
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione
CID 137492216
2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid
CID 69006397
7,18-bis(2-ethylhexyl)-11,22-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 122395305
2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
CID 126632900
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952

Frequently Asked Questions

What is the IUPAC name of 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[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 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 58971034) is 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[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 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[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 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCCCC(CC)COCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)OC3=O.
What is the InChIKey of 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is YAMZVUNILJTORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-3-5-7-15(4-2)14-31-13-6-12-26-22(27)16-8-10-18-21-19(25(30)32-24(18)29)11-9-17(20(16)21)23(26)28/h8-11,15H,3-7,12-14H2,1-2H3.
What are the key properties of 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[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 437.49 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[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 58971034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).