(16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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

C55H62N8O7 — CID 126603577

IUPAC(16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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
SMILESCc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2C1/C=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)CO1
InChIInChI=1S/C55H62N8O7/c1-40-34-57-55-60-53(40)42-11-8-10-41(30-42)35-64-25-6-7-26-65-37-45-32-47(14-16-51(45)68-29-24-62-21-4-5-22-62)63(55)52-12-9-27-66-36-44-31-46(13-15-50(44)67-28-23-61-19-2-3-20-61)58-54-56-18-17-49(59-54)43-33-48(39-70-52)69-38-43/h6-18,30-34,38,52H,2-5,19-29,35-37,39H2,1H3,(H,56,58,59)/b7-6+,12-9+
InChIKeyJNYWRYIGDMVGGC-ZICOIJLXSA-N
MW947.15 g/mol
LogP9.57
Rot. Bonds9

About (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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

(16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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 (PubChem CID 126603577) has the molecular formula C55H62N8O7 and a molecular weight of 947.15 g/mol. Its IUPAC name is (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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.

Molecular Properties

Compound Name(16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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
PubChem CID126603577
Molecular FormulaC55H62N8O7
Molecular Weight947.15 g/mol
Exact Mass946.47
IUPAC Name(16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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
SMILESCc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2C1/C=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)CO1
InChIInChI=1S/C55H62N8O7/c1-40-34-57-55-60-53(40)42-11-8-10-41(30-42)35-64-25-6-7-26-65-37-45-32-47(14-16-51(45)68-29-24-62-21-4-5-22-62)63(55)52-12-9-27-66-36-44-31-46(13-15-50(44)67-28-23-61-19-2-3-20-61)58-54-56-18-17-49(59-54)43-33-48(39-70-52)69-38-43/h6-18,30-34,38,52H,2-5,19-29,35-37,39H2,1H3,(H,56,58,59)/b7-6+,12-9+
InChIKeyJNYWRYIGDMVGGC-ZICOIJLXSA-N
XLogP9.57
TPSA141.83 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.15
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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?
The IUPAC name of (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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 126603577) is (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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.
What is the SMILES notation for (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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?
The canonical SMILES for (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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 is Cc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2C1/C=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)CO1.
What is the InChIKey of (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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?
The InChIKey is JNYWRYIGDMVGGC-ZICOIJLXSA-N. The full InChI is InChI=1S/C55H62N8O7/c1-40-34-57-55-60-53(40)42-11-8-10-41(30-42)35-64-25-6-7-26-65-37-45-32-47(14-16-51(45)68-29-24-62-21-4-5-22-62)63(55)52-12-9-27-66-36-44-31-46(13-15-50(44)67-28-23-61-19-2-3-20-61)58-54-56-18-17-49(59-54)43-33-48(39-70-52)69-38-43/h6-18,30-34,38,52H,2-5,19-29,35-37,39H2,1H3,(H,56,58,59)/b7-6+,12-9+.
What are the key properties of (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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?
(16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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 has a molecular weight of 947.15 g/mol, XLogP of 9.57, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-7-[(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaen-8-yl]-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 is sourced from PubChem (CID 126603577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).