(16E)-14-butan-2-yl-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

C32H41N5O3 — CID 70887150

IUPAC(16E)-14-butan-2-yl-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
SMILESCCC(C)N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCOCC3)c(c2)C1
InChIInChI=1S/C32H41N5O3/c1-3-25(2)37-14-5-4-6-18-39-29-9-7-8-26(23-29)30-12-13-33-32(35-30)34-28-10-11-31(27(22-28)24-37)40-21-17-36-15-19-38-20-16-36/h4-5,7-13,22-23,25H,3,6,14-21,24H2,1-2H3,(H,33,34,35)/b5-4-
InChIKeyJZMAJLMGVKBQFN-PLNGDYQASA-N
MW543.71 g/mol
LogP5.54
Rot. Bonds6

About (16E)-14-butan-2-yl-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-butan-2-yl-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 70887150) has the molecular formula C32H41N5O3 and a molecular weight of 543.71 g/mol. Its IUPAC name is (16E)-14-butan-2-yl-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-butan-2-yl-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 CID70887150
Molecular FormulaC32H41N5O3
Molecular Weight543.71 g/mol
Exact Mass543.32
IUPAC Name(16E)-14-butan-2-yl-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
SMILESCCC(C)N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCOCC3)c(c2)C1
InChIInChI=1S/C32H41N5O3/c1-3-25(2)37-14-5-4-6-18-39-29-9-7-8-26(23-29)30-12-13-33-32(35-30)34-28-10-11-31(27(22-28)24-37)40-21-17-36-15-19-38-20-16-36/h4-5,7-13,22-23,25H,3,6,14-21,24H2,1-2H3,(H,33,34,35)/b5-4-
InChIKeyJZMAJLMGVKBQFN-PLNGDYQASA-N
XLogP5.54
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (16E)-14-butan-2-yl-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-butan-2-yl-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-butan-2-yl-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 70887150) is (16E)-14-butan-2-yl-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-butan-2-yl-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-butan-2-yl-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 CCC(C)N1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCOCC3)c(c2)C1.
What is the InChIKey of (16E)-14-butan-2-yl-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 JZMAJLMGVKBQFN-PLNGDYQASA-N. The full InChI is InChI=1S/C32H41N5O3/c1-3-25(2)37-14-5-4-6-18-39-29-9-7-8-26(23-29)30-12-13-33-32(35-30)34-28-10-11-31(27(22-28)24-37)40-21-17-36-15-19-38-20-16-36/h4-5,7-13,22-23,25H,3,6,14-21,24H2,1-2H3,(H,33,34,35)/b5-4-.
What are the key properties of (16E)-14-butan-2-yl-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-butan-2-yl-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 543.71 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-butan-2-yl-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 70887150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).