(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene

C27H31N5O3 — CID 16750328

IUPAC(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
SMILESC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1
InChIInChI=1S/C27H31N5O3/c1-2-10-32(9-1)11-14-35-26-6-5-24-16-23(26)20-34-13-4-3-12-33-19-21-15-22(18-28-17-21)25-7-8-29-27(30-24)31-25/h3-8,15-18H,1-2,9-14,19-20H2,(H,29,30,31)/b4-3+
InChIKeyUDJDOFKOOAFZRH-ONEGZZNKSA-N
MW473.58 g/mol
LogP4.36
Rot. Bonds4

About (16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene

(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[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 16750328) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[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)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
PubChem CID16750328
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
SMILESC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1
InChIInChI=1S/C27H31N5O3/c1-2-10-32(9-1)11-14-35-26-6-5-24-16-23(26)20-34-13-4-3-12-33-19-21-15-22(18-28-17-21)25-7-8-29-27(30-24)31-25/h3-8,15-18H,1-2,9-14,19-20H2,(H,29,30,31)/b4-3+
InChIKeyUDJDOFKOOAFZRH-ONEGZZNKSA-N
XLogP4.36
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[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)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene (CID 16750328) is (16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[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)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[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)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene is C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1.
What is the InChIKey of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[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 UDJDOFKOOAFZRH-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-2-10-32(9-1)11-14-35-26-6-5-24-16-23(26)20-34-13-4-3-12-33-19-21-15-22(18-28-17-21)25-7-8-29-27(30-24)31-25/h3-8,15-18H,1-2,9-14,19-20H2,(H,29,30,31)/b4-3+.
What are the key properties of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene?
(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[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 473.58 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[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 16750328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).