(8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one

C26H23N5O3 — CID 138458858

IUPAC(8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C26H23N5O3/c32-26-21-16-20(34-17-19-8-3-1-4-9-19)12-13-23(21)33-15-6-2-5-14-31-18-27-30-25(31)22-10-7-11-24(28-22)29-26/h1-5,7-13,16,18H,6,14-15,17H2,(H,28,29,32)/b5-2+
InChIKeyORQHYLYDPHEGNF-GORDUTHDSA-N
MW453.50 g/mol
LogP4.51
Rot. Bonds3

About (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one

(8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one (PubChem CID 138458858) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one.

Molecular Properties

Compound Name(8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one
PubChem CID138458858
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name(8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C26H23N5O3/c32-26-21-16-20(34-17-19-8-3-1-4-9-19)12-13-23(21)33-15-6-2-5-14-31-18-27-30-25(31)22-10-7-11-24(28-22)29-26/h1-5,7-13,16,18H,6,14-15,17H2,(H,28,29,32)/b5-2+
InChIKeyORQHYLYDPHEGNF-GORDUTHDSA-N
XLogP4.51
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
The IUPAC name of (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one (CID 138458858) is (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one.
What is the SMILES notation for (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
The canonical SMILES for (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one is O=C1Nc2cccc(n2)-c2nncn2C/C=C/CCOc2ccc(OCc3ccccc3)cc21.
What is the InChIKey of (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
The InChIKey is ORQHYLYDPHEGNF-GORDUTHDSA-N. The full InChI is InChI=1S/C26H23N5O3/c32-26-21-16-20(34-17-19-8-3-1-4-9-19)12-13-23(21)33-15-6-2-5-14-31-18-27-30-25(31)22-10-7-11-24(28-22)29-26/h1-5,7-13,16,18H,6,14-15,17H2,(H,28,29,32)/b5-2+.
What are the key properties of (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
(8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one has a molecular weight of 453.50 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-16-phenylmethoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one is sourced from PubChem (CID 138458858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).