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

C24H38N2O3 — CID 58311348

IUPAC2-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
SMILESC[C@H]1CCCCCCCCC[C@@H](C(O)C#N)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C24H38N2O3/c1-16-11-9-7-5-4-6-8-10-12-17(20(28)14-25)13-19(27)22-21-18(24(21,2)3)15-26(22)23(16)29/h16-18,20-22,28H,4-13,15H2,1-3H3/t16-,17+,18-,20?,21-,22+/m0/s1
InChIKeyRBUMXVHODLIYFK-VVIFESLESA-N
MW402.58 g/mol
LogP4.09
Rot. Bonds1

About 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

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 (PubChem CID 58311348) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID58311348
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name2-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
SMILESC[C@H]1CCCCCCCCC[C@@H](C(O)C#N)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C24H38N2O3/c1-16-11-9-7-5-4-6-8-10-12-17(20(28)14-25)13-19(27)22-21-18(24(21,2)3)15-26(22)23(16)29/h16-18,20-22,28H,4-13,15H2,1-3H3/t16-,17+,18-,20?,21-,22+/m0/s1
InChIKeyRBUMXVHODLIYFK-VVIFESLESA-N
XLogP4.09
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCCCCCCCC[C@@H](C(O)C#N)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of 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?
The InChIKey is RBUMXVHODLIYFK-VVIFESLESA-N. The full InChI is InChI=1S/C24H38N2O3/c1-16-11-9-7-5-4-6-8-10-12-17(20(28)14-25)13-19(27)22-21-18(24(21,2)3)15-26(22)23(16)29/h16-18,20-22,28H,4-13,15H2,1-3H3/t16-,17+,18-,20?,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.58 g/mol, XLogP of 4.09, 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,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]acetonitrile is sourced from PubChem (CID 58311348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).