2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile

C27H44N2O3 — CID 58311376

IUPAC2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
SMILESC[C@@H]1C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@H](C(O)C#N)CCCCCCCCCC1(C)C)C3(C)C
InChIInChI=1S/C27H44N2O3/c1-18-25(32)29-17-20-23(27(20,4)5)24(29)21(30)15-19(22(31)16-28)13-11-9-7-6-8-10-12-14-26(18,2)3/h18-20,22-24,31H,6-15,17H2,1-5H3/t18-,19-,20?,22?,23+,24-/m1/s1
InChIKeyBPKDMDDKUQLNNF-OLBIEWIQSA-N
MW444.66 g/mol
LogP5.12
Rot. Bonds1

About 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile

2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile (PubChem CID 58311376) has the molecular formula C27H44N2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
PubChem CID58311376
Molecular FormulaC27H44N2O3
Molecular Weight444.66 g/mol
Exact Mass444.34
IUPAC Name2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
SMILESC[C@@H]1C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@H](C(O)C#N)CCCCCCCCCC1(C)C)C3(C)C
InChIInChI=1S/C27H44N2O3/c1-18-25(32)29-17-20-23(27(20,4)5)24(29)21(30)15-19(22(31)16-28)13-11-9-7-6-8-10-12-14-26(18,2)3/h18-20,22-24,31H,6-15,17H2,1-5H3/t18-,19-,20?,22?,23+,24-/m1/s1
InChIKeyBPKDMDDKUQLNNF-OLBIEWIQSA-N
XLogP5.12
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile with MolForge

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Related Compounds

(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311071
(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311220
2-hydroxy-2-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]acetamide
CID 58311249
2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311263
(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311347
2-hydroxy-2-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]acetonitrile
CID 58311348
2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
CID 58311384
2-hydroxy-2-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
CID 58311437
2-hydroxy-2-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311438
1-[(1R,2S,5S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 117755011
2-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 121286956
1-[(2S,5S,6S)-3-acetyl-6-(hydroxymethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 153141442

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile?
The IUPAC name of 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile (CID 58311376) is 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile.
What is the SMILES notation for 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile?
The canonical SMILES for 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile is C[C@@H]1C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@H](C(O)C#N)CCCCCCCCCC1(C)C)C3(C)C.
What is the InChIKey of 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile?
The InChIKey is BPKDMDDKUQLNNF-OLBIEWIQSA-N. The full InChI is InChI=1S/C27H44N2O3/c1-18-25(32)29-17-20-23(27(20,4)5)24(29)21(30)15-19(22(31)16-28)13-11-9-7-6-8-10-12-14-26(18,2)3/h18-20,22-24,31H,6-15,17H2,1-5H3/t18-,19-,20?,22?,23+,24-/m1/s1.
What are the key properties of 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile?
2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile has a molecular weight of 444.66 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile is sourced from PubChem (CID 58311376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).