1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C29H27NO4 — CID 2857263

IUPAC1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(CCc3ccccc3)C(=O)C12
InChIInChI=1S/C29H27NO4/c1-33-28(34-2)29-21-14-8-6-12-19(21)23(20-13-7-9-15-22(20)29)24-25(29)27(32)30(26(24)31)17-16-18-10-4-3-5-11-18/h3-15,23-25,28H,16-17H2,1-2H3
InChIKeyHWNAFGOHPZGKRI-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.89
Rot. Bonds6

About 1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2857263) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2857263
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(CCc3ccccc3)C(=O)C12
InChIInChI=1S/C29H27NO4/c1-33-28(34-2)29-21-14-8-6-12-19(21)23(20-13-7-9-15-22(20)29)24-25(29)27(32)30(26(24)31)17-16-18-10-4-3-5-11-18/h3-15,23-25,28H,16-17H2,1-2H3
InChIKeyHWNAFGOHPZGKRI-UHFFFAOYSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2857263) is 1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(CCc3ccccc3)C(=O)C12.
What is the InChIKey of 1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is HWNAFGOHPZGKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-33-28(34-2)29-21-14-8-6-12-19(21)23(20-13-7-9-15-22(20)29)24-25(29)27(32)30(26(24)31)17-16-18-10-4-3-5-11-18/h3-15,23-25,28H,16-17H2,1-2H3.
What are the key properties of 1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 453.54 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 2857263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).