(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene

C29H31N5O2 — CID 57342179

IUPAC(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene
SMILESC1=C\Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1
InChIInChI=1S/C29H31N5O2/c1-2-13-33(12-1)16-18-36-28-8-7-25-19-24(28)21-35-17-4-3-14-34-15-10-22-5-6-23(20-27(22)34)26-9-11-30-29(31-25)32-26/h3-11,15,19-20H,1-2,12-14,16-18,21H2,(H,30,31,32)/b4-3-
InChIKeyOEOVBBKVSXNPSX-ARJAWSKDSA-N
MW481.60 g/mol
LogP5.40
Rot. Bonds4

About (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene

(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene (PubChem CID 57342179) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene.

Molecular Properties

Compound Name(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene
PubChem CID57342179
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene
SMILESC1=C\Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1
InChIInChI=1S/C29H31N5O2/c1-2-13-33(12-1)16-18-36-28-8-7-25-19-24(28)21-35-17-4-3-14-34-15-10-22-5-6-23(20-27(22)34)26-9-11-30-29(31-25)32-26/h3-11,15,19-20H,1-2,12-14,16-18,21H2,(H,30,31,32)/b4-3-
InChIKeyOEOVBBKVSXNPSX-ARJAWSKDSA-N
XLogP5.40
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene?
The IUPAC name of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene (CID 57342179) is (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene.
What is the SMILES notation for (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene?
The canonical SMILES for (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene is C1=C\Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1.
What is the InChIKey of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene?
The InChIKey is OEOVBBKVSXNPSX-ARJAWSKDSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-2-13-33(12-1)16-18-36-28-8-7-25-19-24(28)21-35-17-4-3-14-34-15-10-22-5-6-23(20-27(22)34)26-9-11-30-29(31-25)32-26/h3-11,15,19-20H,1-2,12-14,16-18,21H2,(H,30,31,32)/b4-3-.
What are the key properties of (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene?
(16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene has a molecular weight of 481.60 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-11-(2-pyrrolidin-1-ylethoxy)-14-oxa-5,7,19,28-tetrazapentacyclo[17.5.2.12,6.18,12.022,26]octacosa-1(25),2(28),3,5,8(27),9,11,16,20,22(26),23-undecaene is sourced from PubChem (CID 57342179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).