(1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde

C20H22N2O — CID 162861237

IUPAC(1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde
SMILESCC=C1CCN2CC[C@]34C(=C(C=O)[C@H]1C[C@H]23)Nc1ccccc14
InChIInChI=1S/C20H22N2O/c1-2-13-7-9-22-10-8-20-16-5-3-4-6-17(16)21-19(20)15(12-23)14(13)11-18(20)22/h2-6,12,14,18,21H,7-11H2,1H3/t14-,18-,20+/m0/s1
InChIKeyXYPWJAOHBKRBSJ-ADLFWFRXSA-N
MW306.41 g/mol
LogP3.25
Rot. Bonds1

About (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde

(1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde (PubChem CID 162861237) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde.

Molecular Properties

Compound Name(1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde
PubChem CID162861237
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde
SMILESCC=C1CCN2CC[C@]34C(=C(C=O)[C@H]1C[C@H]23)Nc1ccccc14
InChIInChI=1S/C20H22N2O/c1-2-13-7-9-22-10-8-20-16-5-3-4-6-17(16)21-19(20)15(12-23)14(13)11-18(20)22/h2-6,12,14,18,21H,7-11H2,1H3/t14-,18-,20+/m0/s1
InChIKeyXYPWJAOHBKRBSJ-ADLFWFRXSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde with MolForge

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Related Compounds

(12E)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde;hydrochloride
CID 163330077
2-[(1R,11S,12Z,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-10-yl]acetaldehyde;methane
CID 162113647
(11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
CID 44654933
methyl (1S,11R,17R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 162899060
(1R,11S,12E,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 11870850
(1S,11S,12Z,14S,17S)-14-ethyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 129445423
(1S,11S,12Z,14S,17R)-14-ethyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 124919139
(1R,11S,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
CID 57369607
(12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
CID 22046090
(11S,12E,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
CID 6420084
(1S,11S,12Z,14S,17R)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 124775835
(1R,11S,12E,14S,17R)-14-butyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 124837803

Frequently Asked Questions

What is the IUPAC name of (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde?
The IUPAC name of (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde (CID 162861237) is (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde.
What is the SMILES notation for (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde?
The canonical SMILES for (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde is CC=C1CCN2CC[C@]34C(=C(C=O)[C@H]1C[C@H]23)Nc1ccccc14.
What is the InChIKey of (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde?
The InChIKey is XYPWJAOHBKRBSJ-ADLFWFRXSA-N. The full InChI is InChI=1S/C20H22N2O/c1-2-13-7-9-22-10-8-20-16-5-3-4-6-17(16)21-19(20)15(12-23)14(13)11-18(20)22/h2-6,12,14,18,21H,7-11H2,1H3/t14-,18-,20+/m0/s1.
What are the key properties of (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde?
(1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde has a molecular weight of 306.41 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,18S)-12-ethylidene-8,15-diazapentacyclo[9.6.2.01,9.02,7.015,18]nonadeca-2,4,6,9-tetraene-10-carbaldehyde is sourced from PubChem (CID 162861237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).