(2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal

C20H26N2O2 — CID 102239130

IUPAC(2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal
SMILESCC[C@H](C=O)[C@@H]1C[C@@H]2N[C@H]3C[C@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@@H]13
InChIInChI=1S/C20H26N2O2/c1-3-11(10-23)12-8-14-18-20(9-15(21-14)17(12)19(20)24)13-6-4-5-7-16(13)22(18)2/h4-7,10-12,14-15,17-19,21,24H,3,8-9H2,1-2H3/t11-,12+,14+,15+,17+,18+,19-,20-/m1/s1
InChIKeyQGHJBDDCGRXPHC-XXHRDQNBSA-N
MW326.44 g/mol
LogP1.71
Rot. Bonds3

About (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal

(2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal (PubChem CID 102239130) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal.

Molecular Properties

Compound Name(2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal
PubChem CID102239130
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal
SMILESCC[C@H](C=O)[C@@H]1C[C@@H]2N[C@H]3C[C@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@@H]13
InChIInChI=1S/C20H26N2O2/c1-3-11(10-23)12-8-14-18-20(9-15(21-14)17(12)19(20)24)13-6-4-5-7-16(13)22(18)2/h4-7,10-12,14-15,17-19,21,24H,3,8-9H2,1-2H3/t11-,12+,14+,15+,17+,18+,19-,20-/m1/s1
InChIKeyQGHJBDDCGRXPHC-XXHRDQNBSA-N
XLogP1.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal with MolForge

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Related Compounds

(2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile
CID 100942165
(1S,9R,10S,12S,13R,14R,16S,17R,18S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124834303
(1S,9R,10R,12S,13R,14S,16R,17R,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 162972144
(1R,9R,12S,13S,14R,16R,17R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 154808364
(1R,9R,13S,14S,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 23900105
(1R,9R,12S,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 131664791
(1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol
CID 21126569
14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol
CID 3041978
(1R,9R,10R,12S,13S,14R,16S,17S,18S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124524850
(1R,9R,10R,12R,13S,14R,16S,17R,18S)-13,15-diethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124524828
(1S,9R,10S,12R,13S,14R,15R,16S,17S,18S)-13,15-diethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
CID 124839387
(9R,10S,13S,14R,16S)-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol iodide
CID 24883890

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal?
The IUPAC name of (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal (CID 102239130) is (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal.
What is the SMILES notation for (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal?
The canonical SMILES for (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal is CC[C@H](C=O)[C@@H]1C[C@@H]2N[C@H]3C[C@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@@H]13.
What is the InChIKey of (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal?
The InChIKey is QGHJBDDCGRXPHC-XXHRDQNBSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-11(10-23)12-8-14-18-20(9-15(21-14)17(12)19(20)24)13-6-4-5-7-16(13)22(18)2/h4-7,10-12,14-15,17-19,21,24H,3,8-9H2,1-2H3/t11-,12+,14+,15+,17+,18+,19-,20-/m1/s1.
What are the key properties of (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal?
(2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal has a molecular weight of 326.44 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R,10R,12S,13S,14R,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanal is sourced from PubChem (CID 102239130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).