(1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde

C19H20N2O — CID 102382647

IUPAC(1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde
SMILESC/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C=O
InChIInChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-14-5-3-4-6-16(14)20-18(19)17(21)9-13(12)15(19)11-22/h2-6,11,13,15,17H,7-10H2,1H3/b12-2-/t13-,15+,17-,19-/m0/s1
InChIKeyCDQVTPAIXDKASQ-QPABSKLHSA-N
MW292.38 g/mol
LogP2.88
Rot. Bonds1

About (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde

(1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde (PubChem CID 102382647) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde.

Molecular Properties

Compound Name(1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde
PubChem CID102382647
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde
SMILESC/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C=O
InChIInChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-14-5-3-4-6-16(14)20-18(19)17(21)9-13(12)15(19)11-22/h2-6,11,13,15,17H,7-10H2,1H3/b12-2-/t13-,15+,17-,19-/m0/s1
InChIKeyCDQVTPAIXDKASQ-QPABSKLHSA-N
XLogP2.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde with MolForge

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Related Compounds

methyl (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 21140476
methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 101288210
methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 74030970
methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 163195340
[(1R,11R,12E,17R,18R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-18-yl] acetate
CID 164683584
(1R,11S,17S)-12-ethylidene-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
CID 162891330
methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 101451561
[(10S,12R,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 131676012
methyl (1R,10S,13E,16S)-13-ethylidene-16-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 102004590
(1S,9S,10R,11R,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 163050175
(1S,9S,10R,11R,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 14109800
methyl 12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-carboxylate
CID 162956392

Frequently Asked Questions

What is the IUPAC name of (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde?
The IUPAC name of (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde (CID 102382647) is (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde.
What is the SMILES notation for (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde?
The canonical SMILES for (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde is C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C=O.
What is the InChIKey of (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde?
The InChIKey is CDQVTPAIXDKASQ-QPABSKLHSA-N. The full InChI is InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-14-5-3-4-6-16(14)20-18(19)17(21)9-13(12)15(19)11-22/h2-6,11,13,15,17H,7-10H2,1H3/b12-2-/t13-,15+,17-,19-/m0/s1.
What are the key properties of (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde?
(1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde has a molecular weight of 292.38 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carbaldehyde is sourced from PubChem (CID 102382647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).