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

C21H26N2O — CID 162113647

IUPAC2-[(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
SMILESC.C/C=C1\CN2CC[C@]34C(=C(CC=O)[C@H]1C[C@H]23)Nc1ccccc14
InChIInChI=1S/C20H22N2O.CH4/c1-2-13-12-22-9-8-20-16-5-3-4-6-17(16)21-19(20)14(7-10-23)15(13)11-18(20)22;/h2-6,10,15,18,21H,7-9,11-12H2,1H3;1H4/b13-2+;/t15-,18-,20+;/m0./s1
InChIKeyZGMBVDJBVSEPMI-POAJIYKGSA-N
MW322.45 g/mol
LogP3.88
Rot. Bonds2

About 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

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 (PubChem CID 162113647) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162113647
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-[(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
SMILESC.C/C=C1\CN2CC[C@]34C(=C(CC=O)[C@H]1C[C@H]23)Nc1ccccc14
InChIInChI=1S/C20H22N2O.CH4/c1-2-13-12-22-9-8-20-16-5-3-4-6-17(16)21-19(20)14(7-10-23)15(13)11-18(20)22;/h2-6,10,15,18,21H,7-9,11-12H2,1H3;1H4/b13-2+;/t15-,18-,20+;/m0./s1
InChIKeyZGMBVDJBVSEPMI-POAJIYKGSA-N
XLogP3.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.88
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 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 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
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,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
(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 (2R)-2-[(3R,7'R,8'aS)-6'-ethylidene-2-oxospiro[1H-indole-3,1'-2,3,5,7,8,8a-hexahydroindolizine]-7'-yl]-3-hydroxypropanoate
CID 163079715
(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 (11S,12E)-12-ethylidene-17-thia-8,14-diazapentacyclo[9.6.2.01,9.02,7.014,18]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 166667567
methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 172676953
(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 spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866045
methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866047

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C/C=C1\CN2CC[C@]34C(=C(CC=O)[C@H]1C[C@H]23)Nc1ccccc14.
What is the InChIKey of 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?
The InChIKey is ZGMBVDJBVSEPMI-POAJIYKGSA-N. The full InChI is InChI=1S/C20H22N2O.CH4/c1-2-13-12-22-9-8-20-16-5-3-4-6-17(16)21-19(20)14(7-10-23)15(13)11-18(20)22;/h2-6,10,15,18,21H,7-9,11-12H2,1H3;1H4/b13-2+;/t15-,18-,20+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 322.45 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162113647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).