(2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate

C32H40N6O4 — CID 130316620

IUPAC(2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate
SMILESCCN1CCN(CCOc2ccc3cc2OCC/C=C\CN(C(=O)Oc2c(C)cccc2C)c2ccnc(n2)N3)CC1
InChIInChI=1S/C32H40N6O4/c1-4-36-16-18-37(19-17-36)20-22-41-27-12-11-26-23-28(27)40-21-7-5-6-15-38(29-13-14-33-31(34-26)35-29)32(39)42-30-24(2)9-8-10-25(30)3/h5-6,8-14,23H,4,7,15-22H2,1-3H3,(H,33,34,35)/b6-5-
InChIKeyQOLYNZPNBDSYLW-WAYWQWQTSA-N
MW572.71 g/mol
LogP5.20
Rot. Bonds6

About (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate

(2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate (PubChem CID 130316620) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate
PubChem CID130316620
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Name(2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate
SMILESCCN1CCN(CCOc2ccc3cc2OCC/C=C\CN(C(=O)Oc2c(C)cccc2C)c2ccnc(n2)N3)CC1
InChIInChI=1S/C32H40N6O4/c1-4-36-16-18-37(19-17-36)20-22-41-27-12-11-26-23-28(27)40-21-7-5-6-15-38(29-13-14-33-31(34-26)35-29)32(39)42-30-24(2)9-8-10-25(30)3/h5-6,8-14,23H,4,7,15-22H2,1-3H3,(H,33,34,35)/b6-5-
InChIKeyQOLYNZPNBDSYLW-WAYWQWQTSA-N
XLogP5.20
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate with MolForge

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Related Compounds

(2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate
CID 118689490
(2,6-dimethylphenyl) 16-(2-morpholin-4-ylethoxy)-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene-8-carboxylate
CID 118689477
(16E)-14-butan-2-yl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 70887150
(16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol
CID 136596247
(10Z)-15-(2-chloro-6-methylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2-chloro-6-methylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10E)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10E)-16-[2-(4-hydroxypiperazin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) (10Z)-16-[2-(4-hydroxypiperidin-1-yl)ethoxy]-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate;(2,6-dimethylphenyl) 16-(2-morpholin-4-ylethoxy)-13-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene-8-carboxylate;2-(2,6-dimethylphenyl)-1-[(10E)-8-oxa-13-azatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaen-13-yl]ethanone;15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one;(10Z)-N-(2,6-dimethylphenyl)-13-oxa-2,4,6,8-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-8-carboxamide
CID 165040825
(16E)-14-cyclopropyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739899
N,N-diethyl-2-[[(16E)-22-methoxy-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;N,N-diethyl-2-[[(16Z)-22-methoxy-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;N,N-diethyl-2-[[(16E)-22-methoxy-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine;2-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-N,N-diethylethanamine;(16Z)-21-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaene;(16E)-21-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,16,20,22-decaene
CID 159927644
(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739932
(10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene
CID 71496087
(16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 25154562
2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]-N,N-diethylethanamine;(15E)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;(16E)-22-methoxy-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
CID 157122527
2-hydroxypropane-1,2,3-tricarboxylic acid;11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
CID 75151409

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate (CID 130316620) is (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate is CCN1CCN(CCOc2ccc3cc2OCC/C=C\CN(C(=O)Oc2c(C)cccc2C)c2ccnc(n2)N3)CC1.
What is the InChIKey of (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate?
The InChIKey is QOLYNZPNBDSYLW-WAYWQWQTSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-4-36-16-18-37(19-17-36)20-22-41-27-12-11-26-23-28(27)40-21-7-5-6-15-38(29-13-14-33-31(34-26)35-29)32(39)42-30-24(2)9-8-10-25(30)3/h5-6,8-14,23H,4,7,15-22H2,1-3H3,(H,33,34,35)/b6-5-.
What are the key properties of (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate?
(2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) (10Z)-16-[2-(4-ethylpiperazin-1-yl)ethoxy]-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),10,15,17-heptaene-8-carboxylate is sourced from PubChem (CID 130316620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).