(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

C30H37N5O5 — CID 118689477

IUPAC(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
SMILESCc1cccc(C)c1OC(=O)N1CCCCOCc2cc(ccc2OCCN2CCOCC2)Nc2nccc1n2
InChIInChI=1S/C30H37N5O5/c1-22-6-5-7-23(2)28(22)40-30(36)35-12-3-4-16-38-21-24-20-25(32-29-31-11-10-27(35)33-29)8-9-26(24)39-19-15-34-13-17-37-18-14-34/h5-11,20H,3-4,12-19,21H2,1-2H3,(H,31,32,33)
InChIKeyRPPQQSXXFFXZJA-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.86
Rot. Bonds5

About (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

(2,6-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 (PubChem CID 118689477) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118689477
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Name(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
SMILESCc1cccc(C)c1OC(=O)N1CCCCOCc2cc(ccc2OCCN2CCOCC2)Nc2nccc1n2
InChIInChI=1S/C30H37N5O5/c1-22-6-5-7-23(2)28(22)40-30(36)35-12-3-4-16-38-21-24-20-25(32-29-31-11-10-27(35)33-29)8-9-26(24)39-19-15-34-13-17-37-18-14-34/h5-11,20H,3-4,12-19,21H2,1-2H3,(H,31,32,33)
InChIKeyRPPQQSXXFFXZJA-UHFFFAOYSA-N
XLogP4.86
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 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) (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
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
(16E)-22-fluoro-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
CID 16750290
(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
(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
1-[2-(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-yloxy)ethyl]pyrrolidin-3-one
CID 73345225
(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
(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
(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
3-fluoro-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 107689816
1-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylurea
CID 90894366

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1OC(=O)N1CCCCOCc2cc(ccc2OCCN2CCOCC2)Nc2nccc1n2.
What is the InChIKey of (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?
The InChIKey is RPPQQSXXFFXZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-22-6-5-7-23(2)28(22)40-30(36)35-12-3-4-16-38-21-24-20-25(32-29-31-11-10-27(35)33-29)8-9-26(24)39-19-15-34-13-17-37-18-14-34/h5-11,20H,3-4,12-19,21H2,1-2H3,(H,31,32,33).
What are the key properties of (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?
(2,6-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 has a molecular weight of 547.66 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118689477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).