6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid

C25H29N5O5 — CID 67474237

IUPAC6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid
SMILESCCOc1nc2nc(n1)Nc1ccc(C(=O)O)c(c1)OCCCCCCOc1ccc(cc1)CN2
InChIInChI=1S/C25H29N5O5/c1-2-33-25-29-23-26-16-17-7-10-19(11-8-17)34-13-5-3-4-6-14-35-21-15-18(27-24(28-23)30-25)9-12-20(21)22(31)32/h7-12,15H,2-6,13-14,16H2,1H3,(H,31,32)(H2,26,27,28,29,30)
InChIKeyVYEGZWOHASLJHW-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.66
Rot. Bonds3

About 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid

6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid (PubChem CID 67474237) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid.

Molecular Properties

Compound Name6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid
PubChem CID67474237
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid
SMILESCCOc1nc2nc(n1)Nc1ccc(C(=O)O)c(c1)OCCCCCCOc1ccc(cc1)CN2
InChIInChI=1S/C25H29N5O5/c1-2-33-25-29-23-26-16-17-7-10-19(11-8-17)34-13-5-3-4-6-14-35-21-15-18(27-24(28-23)30-25)9-12-20(21)22(31)32/h7-12,15H,2-6,13-14,16H2,1H3,(H,31,32)(H2,26,27,28,29,30)
InChIKeyVYEGZWOHASLJHW-UHFFFAOYSA-N
XLogP4.66
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid with MolForge

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Related Compounds

2-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]acetic acid
CID 67474230
methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate
CID 67474238
5-ethoxy-14,19-dioxa-2,4,6,8,27-pentazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene
CID 58223083
methyl 4-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]butanoate
CID 67474223
N-(2-amino-2-iminoethyl)-6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxamide
CID 67474228
2,7-diazaspiro[4.4]nonan-2-yl-(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaen-13-yl)methanone
CID 67474232
2-[1-(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)pyrrolidin-3-yl]acetic acid;methyl 2-[1-(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)pyrrolidin-3-yl]acetate
CID 162171859
(2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67474275
methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate
CID 67475804
tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67474242
1-O-tert-butyl 4-O-methyl 4-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]piperidine-1,4-dicarboxylate
CID 67474250
N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide
CID 118502146

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid?
The IUPAC name of 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid (CID 67474237) is 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid.
What is the SMILES notation for 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid?
The canonical SMILES for 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid is CCOc1nc2nc(n1)Nc1ccc(C(=O)O)c(c1)OCCCCCCOc1ccc(cc1)CN2.
What is the InChIKey of 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid?
The InChIKey is VYEGZWOHASLJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-2-33-25-29-23-26-16-17-7-10-19(11-8-17)34-13-5-3-4-6-14-35-21-15-18(27-24(28-23)30-25)9-12-20(21)22(31)32/h7-12,15H,2-6,13-14,16H2,1H3,(H,31,32)(H2,26,27,28,29,30).
What are the key properties of 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid?
6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxylic acid is sourced from PubChem (CID 67474237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).