23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid

C36H36N4O7 — CID 10484223

IUPAC23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid
SMILESCOCCC1=Cc2nc1ccc1[nH]c(cc1CCOC)c1nc(ccc3[nH]c2cc3CCOC)-c2ccc(C(=O)O)c(C(=O)OC)c2-1
InChIInChI=1S/C36H36N4O7/c1-44-14-11-20-17-29-30-18-21(12-15-45-2)26(38-30)9-10-28-23-5-6-24(35(41)42)33(36(43)47-4)32(23)34(40-28)31-19-22(13-16-46-3)27(39-31)8-7-25(20)37-29/h5-10,17-19,38-39H,11-16H2,1-4H3,(H,41,42)/b8-7-,10-9-,25-7-,26-9-,27-8-,28-10-,30-29-,34-31-
InChIKeyMZAKVYBBMOGMRM-JRGRARSWSA-N
MW636.70 g/mol
LogP6.09
Rot. Bonds11

About 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid

23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid (PubChem CID 10484223) has the molecular formula C36H36N4O7 and a molecular weight of 636.70 g/mol. Its IUPAC name is 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid.

Molecular Properties

Compound Name23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid
PubChem CID10484223
Molecular FormulaC36H36N4O7
Molecular Weight636.70 g/mol
Exact Mass636.26
IUPAC Name23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid
SMILESCOCCC1=Cc2nc1ccc1[nH]c(cc1CCOC)c1nc(ccc3[nH]c2cc3CCOC)-c2ccc(C(=O)O)c(C(=O)OC)c2-1
InChIInChI=1S/C36H36N4O7/c1-44-14-11-20-17-29-30-18-21(12-15-45-2)26(38-30)9-10-28-23-5-6-24(35(41)42)33(36(43)47-4)32(23)34(40-28)31-19-22(13-16-46-3)27(39-31)8-7-25(20)37-29/h5-10,17-19,38-39H,11-16H2,1-4H3,(H,41,42)/b8-7-,10-9-,25-7-,26-9-,27-8-,28-10-,30-29-,34-31-
InChIKeyMZAKVYBBMOGMRM-JRGRARSWSA-N
XLogP6.09
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid?
The IUPAC name of 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid (CID 10484223) is 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid.
What is the SMILES notation for 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid?
The canonical SMILES for 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid is COCCC1=Cc2nc1ccc1[nH]c(cc1CCOC)c1nc(ccc3[nH]c2cc3CCOC)-c2ccc(C(=O)O)c(C(=O)OC)c2-1.
What is the InChIKey of 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid?
The InChIKey is MZAKVYBBMOGMRM-JRGRARSWSA-N. The full InChI is InChI=1S/C36H36N4O7/c1-44-14-11-20-17-29-30-18-21(12-15-45-2)26(38-30)9-10-28-23-5-6-24(35(41)42)33(36(43)47-4)32(23)34(40-28)31-19-22(13-16-46-3)27(39-31)8-7-25(20)37-29/h5-10,17-19,38-39H,11-16H2,1-4H3,(H,41,42)/b8-7-,10-9-,25-7-,26-9-,27-8-,28-10-,30-29-,34-31-.
What are the key properties of 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid?
23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid has a molecular weight of 636.70 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methoxycarbonyl-4,9,14-tris(2-methoxyethyl)-25,26,27,28-tetrazahexacyclo[16.6.1.12,5.18,11.112,15.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19(24),20,22-tridecaene-22-carboxylic acid is sourced from PubChem (CID 10484223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).