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

C29H21NO3 — CID 2858933

IUPAC1-(hydroxymethyl)-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(CO)(c4ccccc43)C2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C29H21NO3/c31-16-29-21-13-5-3-11-19(21)24(20-12-4-6-14-22(20)29)25-26(29)28(33)30(27(25)32)23-15-7-9-17-8-1-2-10-18(17)23/h1-15,24-26,31H,16H2
InChIKeyAWCKCQMBGQNQFE-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.38
Rot. Bonds2

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

1-(hydroxymethyl)-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2858933) has the molecular formula C29H21NO3 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-(hydroxymethyl)-17-naphthalen-1-yl-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-(hydroxymethyl)-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2858933
Molecular FormulaC29H21NO3
Molecular Weight431.49 g/mol
Exact Mass431.15
IUPAC Name1-(hydroxymethyl)-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(CO)(c4ccccc43)C2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C29H21NO3/c31-16-29-21-13-5-3-11-19(21)24(20-12-4-6-14-22(20)29)25-26(29)28(33)30(27(25)32)23-15-7-9-17-8-1-2-10-18(17)23/h1-15,24-26,31H,16H2
InChIKeyAWCKCQMBGQNQFE-UHFFFAOYSA-N
XLogP4.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(hydroxymethyl)-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-17-naphthalen-1-yl-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-(hydroxymethyl)-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2858933) is 1-(hydroxymethyl)-17-naphthalen-1-yl-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-(hydroxymethyl)-17-naphthalen-1-yl-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-(hydroxymethyl)-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(CO)(c4ccccc43)C2C(=O)N1c1cccc2ccccc12.
What is the InChIKey of 1-(hydroxymethyl)-17-naphthalen-1-yl-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 AWCKCQMBGQNQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO3/c31-16-29-21-13-5-3-11-19(21)24(20-12-4-6-14-22(20)29)25-26(29)28(33)30(27(25)32)23-15-7-9-17-8-1-2-10-18(17)23/h1-15,24-26,31H,16H2.
What are the key properties of 1-(hydroxymethyl)-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(hydroxymethyl)-17-naphthalen-1-yl-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 431.49 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-17-naphthalen-1-yl-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 2858933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).