(10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene

C31H35N5O5 — CID 71496087

IUPAC(10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene
SMILESCOc1ccc2cc1OCC/C=C/COCc1cc(ccc1OCCN1CCOCC1)Nc1nc-2c2cc[nH]c2n1
InChIInChI=1S/C31H35N5O5/c1-37-27-7-5-22-20-28(27)40-15-4-2-3-14-39-21-23-19-24(33-31-34-29(22)25-9-10-32-30(25)35-31)6-8-26(23)41-18-13-36-11-16-38-17-12-36/h2-3,5-10,19-20H,4,11-18,21H2,1H3,(H2,32,33,34,35)/b3-2+
InChIKeyQEZZWJIHRCFASR-NSCUHMNNSA-N
MW557.65 g/mol
LogP4.94
Rot. Bonds5

About (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene

(10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene (PubChem CID 71496087) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene.

Molecular Properties

Compound Name(10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene
PubChem CID71496087
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name(10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene
SMILESCOc1ccc2cc1OCC/C=C/COCc1cc(ccc1OCCN1CCOCC1)Nc1nc-2c2cc[nH]c2n1
InChIInChI=1S/C31H35N5O5/c1-37-27-7-5-22-20-28(27)40-15-4-2-3-14-39-21-23-19-24(33-31-34-29(22)25-9-10-32-30(25)35-31)6-8-26(23)41-18-13-36-11-16-38-17-12-36/h2-3,5-10,19-20H,4,11-18,21H2,1H3,(H2,32,33,34,35)/b3-2+
InChIKeyQEZZWJIHRCFASR-NSCUHMNNSA-N
XLogP4.94
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene?
The IUPAC name of (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene (CID 71496087) is (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene.
What is the SMILES notation for (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene?
The canonical SMILES for (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene is COc1ccc2cc1OCC/C=C/COCc1cc(ccc1OCCN1CCOCC1)Nc1nc-2c2cc[nH]c2n1.
What is the InChIKey of (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene?
The InChIKey is QEZZWJIHRCFASR-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-37-27-7-5-22-20-28(27)40-15-4-2-3-14-39-21-23-19-24(33-31-34-29(22)25-9-10-32-30(25)35-31)6-8-26(23)41-18-13-36-11-16-38-17-12-36/h2-3,5-10,19-20H,4,11-18,21H2,1H3,(H2,32,33,34,35)/b3-2+.
What are the key properties of (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene?
(10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene has a molecular weight of 557.65 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene is sourced from PubChem (CID 71496087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).