17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde

C21H24N2O — CID 88916192

IUPAC17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde
SMILESCCC1=CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C=O)(C2)C13
InChIInChI=1S/C21H24N2O/c1-3-15-9-14-10-21(12-24)19-16(6-7-23(11-14)20(15)21)17-8-13(2)4-5-18(17)22-19/h4-5,8-9,12,14,20,22H,3,6-7,10-11H2,1-2H3
InChIKeyGUOYAYKLXYCXOH-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.51
Rot. Bonds2

About 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde

17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde (PubChem CID 88916192) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde.

Molecular Properties

Compound Name17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde
PubChem CID88916192
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde
SMILESCCC1=CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C=O)(C2)C13
InChIInChI=1S/C21H24N2O/c1-3-15-9-14-10-21(12-24)19-16(6-7-23(11-14)20(15)21)17-8-13(2)4-5-18(17)22-19/h4-5,8-9,12,14,20,22H,3,6-7,10-11H2,1-2H3
InChIKeyGUOYAYKLXYCXOH-UHFFFAOYSA-N
XLogP3.51
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde?
The IUPAC name of 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde (CID 88916192) is 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde.
What is the SMILES notation for 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde?
The canonical SMILES for 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde is CCC1=CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C=O)(C2)C13.
What is the InChIKey of 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde?
The InChIKey is GUOYAYKLXYCXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-3-15-9-14-10-21(12-24)19-16(6-7-23(11-14)20(15)21)17-8-13(2)4-5-18(17)22-19/h4-5,8-9,12,14,20,22H,3,6-7,10-11H2,1-2H3.
What are the key properties of 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde?
17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde has a molecular weight of 320.44 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,16-pentaene-1-carbaldehyde is sourced from PubChem (CID 88916192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).