12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene

C29H35NO3 — CID 70417552

IUPAC12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene
SMILESCCCOCC1CCC23C=CC4C1C2(CCN4Cc1ccccc1)c1cccc(OC)c1O3
InChIInChI=1S/C29H35NO3/c1-3-18-32-20-22-12-14-28-15-13-24-26(22)29(28,23-10-7-11-25(31-2)27(23)33-28)16-17-30(24)19-21-8-5-4-6-9-21/h4-11,13,15,22,24,26H,3,12,14,16-20H2,1-2H3
InChIKeyAHQVTOMDYQPTHX-UHFFFAOYSA-N
MW445.60 g/mol
LogP5.36
Rot. Bonds7

About 12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene

12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene (PubChem CID 70417552) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene.

Molecular Properties

Compound Name12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene
PubChem CID70417552
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene
SMILESCCCOCC1CCC23C=CC4C1C2(CCN4Cc1ccccc1)c1cccc(OC)c1O3
InChIInChI=1S/C29H35NO3/c1-3-18-32-20-22-12-14-28-15-13-24-26(22)29(28,23-10-7-11-25(31-2)27(23)33-28)16-17-30(24)19-21-8-5-4-6-9-21/h4-11,13,15,22,24,26H,3,12,14,16-20H2,1-2H3
InChIKeyAHQVTOMDYQPTHX-UHFFFAOYSA-N
XLogP5.36
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene?
The IUPAC name of 12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene (CID 70417552) is 12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene.
What is the SMILES notation for 12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene?
The canonical SMILES for 12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene is CCCOCC1CCC23C=CC4C1C2(CCN4Cc1ccccc1)c1cccc(OC)c1O3.
What is the InChIKey of 12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene?
The InChIKey is AHQVTOMDYQPTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-3-18-32-20-22-12-14-28-15-13-24-26(22)29(28,23-10-7-11-25(31-2)27(23)33-28)16-17-30(24)19-21-8-5-4-6-9-21/h4-11,13,15,22,24,26H,3,12,14,16-20H2,1-2H3.
What are the key properties of 12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene?
12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene has a molecular weight of 445.60 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-methoxy-15-(propoxymethyl)-2-oxa-12-azapentacyclo[11.4.2.01,9.03,8.09,14]nonadeca-3(8),4,6,18-tetraene is sourced from PubChem (CID 70417552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).