(16E)-11-(2-pyrrolidin-1-ylethoxy)-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

C27H31N5O3 — CID 25154395

IUPAC(16E)-11-(2-pyrrolidin-1-ylethoxy)-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
SMILESC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1
InChIInChI=1S/C27H31N5O3/c1-4-15-33-20-22-18-23(6-7-25(22)34-17-14-32-12-2-3-13-32)30-27-29-11-9-24(31-27)21-8-10-28-26(19-21)35-16-5-1/h1,4,6-11,18-19H,2-3,5,12-17,20H2,(H,29,30,31)/b4-1+
InChIKeyOXTDGTVIBFENNG-DAFODLJHSA-N
MW473.58 g/mol
LogP4.61
Rot. Bonds4

About (16E)-11-(2-pyrrolidin-1-ylethoxy)-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

(16E)-11-(2-pyrrolidin-1-ylethoxy)-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 (PubChem CID 25154395) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (16E)-11-(2-pyrrolidin-1-ylethoxy)-14,20-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.

Molecular Properties

Compound Name(16E)-11-(2-pyrrolidin-1-ylethoxy)-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
PubChem CID25154395
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(16E)-11-(2-pyrrolidin-1-ylethoxy)-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
SMILESC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1
InChIInChI=1S/C27H31N5O3/c1-4-15-33-20-22-18-23(6-7-25(22)34-17-14-32-12-2-3-13-32)30-27-29-11-9-24(31-27)21-8-10-28-26(19-21)35-16-5-1/h1,4,6-11,18-19H,2-3,5,12-17,20H2,(H,29,30,31)/b4-1+
InChIKeyOXTDGTVIBFENNG-DAFODLJHSA-N
XLogP4.61
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 ≤ 54.61
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)-14,20-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?
The IUPAC name of (16E)-11-(2-pyrrolidin-1-ylethoxy)-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 25154395) is (16E)-11-(2-pyrrolidin-1-ylethoxy)-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.
What is the SMILES notation for (16E)-11-(2-pyrrolidin-1-ylethoxy)-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?
The canonical SMILES for (16E)-11-(2-pyrrolidin-1-ylethoxy)-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 is C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1.
What is the InChIKey of (16E)-11-(2-pyrrolidin-1-ylethoxy)-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?
The InChIKey is OXTDGTVIBFENNG-DAFODLJHSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-4-15-33-20-22-18-23(6-7-25(22)34-17-14-32-12-2-3-13-32)30-27-29-11-9-24(31-27)21-8-10-28-26(19-21)35-16-5-1/h1,4,6-11,18-19H,2-3,5,12-17,20H2,(H,29,30,31)/b4-1+.
What are the key properties of (16E)-11-(2-pyrrolidin-1-ylethoxy)-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?
(16E)-11-(2-pyrrolidin-1-ylethoxy)-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 has a molecular weight of 473.58 g/mol, XLogP of 4.61, 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)-14,20-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 is sourced from PubChem (CID 25154395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).