(16E)-3-methyl-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

C28H33N5O3 — CID 25154436

IUPAC(16E)-3-methyl-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
SMILESCc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIInChI=1S/C28H33N5O3/c1-21-19-30-28-31-24-7-8-25(35-16-13-33-11-3-4-12-33)23(17-24)20-34-14-5-2-6-15-36-26-18-22(9-10-29-26)27(21)32-28/h2,5,7-10,17-19H,3-4,6,11-16,20H2,1H3,(H,30,31,32)/b5-2+
InChIKeyDWMYQJBUFRLTQG-GORDUTHDSA-N
MW487.60 g/mol
LogP4.92
Rot. Bonds4

About (16E)-3-methyl-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)-3-methyl-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 25154436) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (16E)-3-methyl-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)-3-methyl-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 CID25154436
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(16E)-3-methyl-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
SMILESCc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIInChI=1S/C28H33N5O3/c1-21-19-30-28-31-24-7-8-25(35-16-13-33-11-3-4-12-33)23(17-24)20-34-14-5-2-6-15-36-26-18-22(9-10-29-26)27(21)32-28/h2,5,7-10,17-19H,3-4,6,11-16,20H2,1H3,(H,30,31,32)/b5-2+
InChIKeyDWMYQJBUFRLTQG-GORDUTHDSA-N
XLogP4.92
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.92
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)-3-methyl-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)-3-methyl-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 25154436) is (16E)-3-methyl-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)-3-methyl-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)-3-methyl-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 Cc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2.
What is the InChIKey of (16E)-3-methyl-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 DWMYQJBUFRLTQG-GORDUTHDSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-21-19-30-28-31-24-7-8-25(35-16-13-33-11-3-4-12-33)23(17-24)20-34-14-5-2-6-15-36-26-18-22(9-10-29-26)27(21)32-28/h2,5,7-10,17-19H,3-4,6,11-16,20H2,1H3,(H,30,31,32)/b5-2+.
What are the key properties of (16E)-3-methyl-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)-3-methyl-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 487.60 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-3-methyl-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 25154436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).