(16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C29H35N5O3 — CID 16739710

IUPAC(16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCOCC3)c(c2)C1
InChIInChI=1S/C29H35N5O3/c1-33-12-3-2-4-16-36-26-7-5-6-23(21-26)27-10-11-30-29(32-27)31-25-8-9-28(24(20-25)22-33)37-19-15-34-13-17-35-18-14-34/h2-3,5-11,20-21H,4,12-19,22H2,1H3,(H,30,31,32)/b3-2-
InChIKeyVKNAJXFNUPMHHE-IHWYPQMZSA-N
MW501.63 g/mol
LogP4.37
Rot. Bonds4

About (16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-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 16739710) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is (16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-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)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID16739710
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name(16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCOCC3)c(c2)C1
InChIInChI=1S/C29H35N5O3/c1-33-12-3-2-4-16-36-26-7-5-6-23(21-26)27-10-11-30-29(32-27)31-25-8-9-28(24(20-25)22-33)37-19-15-34-13-17-35-18-14-34/h2-3,5-11,20-21H,4,12-19,22H2,1H3,(H,30,31,32)/b3-2-
InChIKeyVKNAJXFNUPMHHE-IHWYPQMZSA-N
XLogP4.37
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-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)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 16739710) is (16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-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)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-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)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCOCC3)c(c2)C1.
What is the InChIKey of (16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-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 VKNAJXFNUPMHHE-IHWYPQMZSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-33-12-3-2-4-16-36-26-7-5-6-23(21-26)27-10-11-30-29(32-27)31-25-8-9-28(24(20-25)22-33)37-19-15-34-13-17-35-18-14-34/h2-3,5-11,20-21H,4,12-19,22H2,1H3,(H,30,31,32)/b3-2-.
What are the key properties of (16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-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 501.63 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-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 16739710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).