(16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

C24H26N4O2 — CID 16739678

IUPAC(16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
SMILESCOc1ccc2cc1OCC/C=C\CN(C)Cc1cccc(c1)Nc1nccc-2n1
InChIInChI=1S/C24H26N4O2/c1-28-13-4-3-5-14-30-23-16-19(9-10-22(23)29-2)21-11-12-25-24(27-21)26-20-8-6-7-18(15-20)17-28/h3-4,6-12,15-16H,5,13-14,17H2,1-2H3,(H,25,26,27)/b4-3-
InChIKeyLMHRITSLHYFYAE-ARJAWSKDSA-N
MW402.50 g/mol
LogP4.67
Rot. Bonds1

About (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

(16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene (PubChem CID 16739678) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene.

Molecular Properties

Compound Name(16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
PubChem CID16739678
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
SMILESCOc1ccc2cc1OCC/C=C\CN(C)Cc1cccc(c1)Nc1nccc-2n1
InChIInChI=1S/C24H26N4O2/c1-28-13-4-3-5-14-30-23-16-19(9-10-22(23)29-2)21-11-12-25-24(27-21)26-20-8-6-7-18(15-20)17-28/h3-4,6-12,15-16H,5,13-14,17H2,1-2H3,(H,25,26,27)/b4-3-
InChIKeyLMHRITSLHYFYAE-ARJAWSKDSA-N
XLogP4.67
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The IUPAC name of (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene (CID 16739678) is (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene.
What is the SMILES notation for (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The canonical SMILES for (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene is COc1ccc2cc1OCC/C=C\CN(C)Cc1cccc(c1)Nc1nccc-2n1.
What is the InChIKey of (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The InChIKey is LMHRITSLHYFYAE-ARJAWSKDSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-28-13-4-3-5-14-30-23-16-19(9-10-22(23)29-2)21-11-12-25-24(27-21)26-20-8-6-7-18(15-20)17-28/h3-4,6-12,15-16H,5,13-14,17H2,1-2H3,(H,25,26,27)/b4-3-.
What are the key properties of (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
(16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene has a molecular weight of 402.50 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene is sourced from PubChem (CID 16739678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).